About N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate
N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate (PubChem CID 21147467) has the molecular formula C28H33Cl2N4O3S-
and a molecular weight of 576.57 g/mol. Its IUPAC name is N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate.
Molecular Properties
| Compound Name | N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate |
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| PubChem CID | 21147467 |
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| Molecular Formula | C28H33Cl2N4O3S- |
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| Molecular Weight | 576.57 g/mol |
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| Exact Mass | 575.17 |
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| IUPAC Name | N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate |
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| SMILES | CCCCCCCC(=O)N(Cc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)C(=O)[O-] |
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| InChI | InChI=1S/C28H34Cl2N4O3S/c1-4-5-6-7-8-9-25(35)34(28(36)37)18-24-32-26(19(2)3)27(33(24)17-20-10-12-31-13-11-20)38-23-15-21(29)14-22(30)16-23/h10-16,19H,4-9,17-18H2,1-3H3,(H,36,37)/p-1 |
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| InChIKey | ZTEVWRMKPXZVQW-UHFFFAOYSA-M |
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| XLogP | 6.94 |
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| TPSA | 91.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.57 |
| LogP ≤ 5 | 6.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate?
The IUPAC name of N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate (CID 21147467) is N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate.
What is the SMILES notation for N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate?
The canonical SMILES for N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate is CCCCCCCC(=O)N(Cc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)C(=O)[O-].
What is the InChIKey of N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate?
The InChIKey is ZTEVWRMKPXZVQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34Cl2N4O3S/c1-4-5-6-7-8-9-25(35)34(28(36)37)18-24-32-26(19(2)3)27(33(24)17-20-10-12-31-13-11-20)38-23-15-21(29)14-22(30)16-23/h10-16,19H,4-9,17-18H2,1-3H3,(H,36,37)/p-1.
What are the key properties of N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate?
N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate has a molecular weight of 576.57 g/mol, XLogP of 6.94, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate is sourced from PubChem (CID 21147467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).