3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide
C34H44N6O4S — CID 146220335
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide
SMILESCCC1Cc2ccccc2S(O)(O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(=O)Nc3cccnc3)ccc2C)C1
InChIInChI=1S/C34H44N6O4S/c1-6-25-17-26-11-8-9-13-31(26)45(42,43)40(20-25)21-28-18-27(15-14-24(28)3)32(44-23-30-22-39(7-2)38-37-30)34(4,5)33(41)36-29-12-10-16-35-19-29/h8-16,18-19,22,25,32,42-43H,6-7,17,20-21,23H2,1-5H3,(H,36,41)
InChIKeyURJDLIDKDPSFHQ-UHFFFAOYSA-N
MW632.83 g/mol
LogP7.03
Rot. Bonds11
About 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide
3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide (PubChem CID 146220335) has the molecular formula C34H44N6O4S and a molecular weight of 632.83 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide.
Molecular Properties
| Compound Name | 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide |
|---|---|
| PubChem CID | 146220335 |
| Molecular Formula | C34H44N6O4S |
| Molecular Weight | 632.83 g/mol |
| Exact Mass | 632.31 |
| IUPAC Name | 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide |
| SMILES | CCC1Cc2ccccc2S(O)(O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(=O)Nc3cccnc3)ccc2C)C1 |
| InChI | InChI=1S/C34H44N6O4S/c1-6-25-17-26-11-8-9-13-31(26)45(42,43)40(20-25)21-28-18-27(15-14-24(28)3)32(44-23-30-22-39(7-2)38-37-30)34(4,5)33(41)36-29-12-10-16-35-19-29/h8-16,18-19,22,25,32,42-43H,6-7,17,20-21,23H2,1-5H3,(H,36,41) |
| InChIKey | URJDLIDKDPSFHQ-UHFFFAOYSA-N |
| XLogP | 7.03 |
| TPSA | 125.63 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 632.83 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide (CID 146220335) is 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide is CCC1Cc2ccccc2S(O)(O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(=O)Nc3cccnc3)ccc2C)C1.
What is the InChIKey of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide?
The InChIKey is URJDLIDKDPSFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4S/c1-6-25-17-26-11-8-9-13-31(26)45(42,43)40(20-25)21-28-18-27(15-14-24(28)3)32(44-23-30-22-39(7-2)38-37-30)34(4,5)33(41)36-29-12-10-16-35-19-29/h8-16,18-19,22,25,32,42-43H,6-7,17,20-21,23H2,1-5H3,(H,36,41).
What are the key properties of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide?
3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide has a molecular weight of 632.83 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 146220335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146220335 — identifiers, structure, computed properties (public domain)
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