2-Ethyl-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-8-ium-5-one
PubChem CID: 40514740
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| Compound Synonyms | NIF |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCC12 |
| Deep Smiles | CCcnncs5)[nH+]ccc6=O)))NCCNCC6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Diazinanes |
| Scaffold Graph Node Level | OC1CC(N2CCNCC2)NC2SCNN12 |
| Classyfire Subclass | Piperazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-8-ium-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16N5OS+ |
| Scaffold Graph Node Bond Level | O=c1cc(N2CCNCC2)[nH+]c2scnn12 |
| Inchi Key | WUYNDJNASMITGA-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nif |
| Esol Class | Very soluble |
| Functional Groups | CNC, c=O, cN(C)C, c[nH+]c, cnn(c)c, csc |
| Compound Name | 2-Ethyl-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-8-ium-5-one |
| Exact Mass | 266.108 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 266.108 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 266.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3/p+1 |
| Smiles | CCC1=NN2C(=O)C=C([NH+]=C2S1)N3CCNCC3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698715