N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate

C28H33Cl2N4O3S- — CID 21147467

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
• PubChem CID: 21147467
• Molecular Formula: C28H33Cl2N4O3S-
• Molecular Weight: 576.57 g/mol
• Exact Mass: 575.17
• IUPAC Name: N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl]-N-octanoylcarbamate
• SMILES: CCCCCCCC(=O)N(Cc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)C(=O)[O-]
• 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
• InChIKey: ZTEVWRMKPXZVQW-UHFFFAOYSA-M
• XLogP: 6.94
• TPSA: 91.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).