(E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide
PubChem CID: 73355237
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| Compound Synonyms | CHEMBL2419312 |
|---|---|
| Topological Polar Surface Area | 95.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H20N4OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXJNWQJWTGMXFZ-QLKAYGNNSA-N |
| Fcsp3 | 0.1739130434782608 |
| Logs | -5.346 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.431 |
| Compound Name | (E)-2-methyl-N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]but-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.136 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.845170986206897 |
| Inchi | InChI=1S/C23H20N4OS/c1-3-13(2)23(28)25-11-9-16-19-18-15(14-6-4-5-7-17(14)27-19)8-10-24-20(18)21-22(16)29-12-26-21/h3-8,10,12,27H,9,11H2,1-2H3,(H,25,28)/b13-3+ |
| Smiles | C/C=C(\C)/C(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SC=N4)C5=CC=CC=C5N2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients