N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C30H26N6O2S2 — CID 143094266

About N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 143094266) has the molecular formula C30H26N6O2S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 143094266
• Molecular Formula: C30H26N6O2S2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.16
• IUPAC Name: N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: Cc1ccc(SN(C)c2ccc3c(c2)nc(NC(=O)c2ccc(-c4cnco4)s2)n3CCc2cccnc2)cc1
• InChI: InChI=1S/C30H26N6O2S2/c1-20-5-8-23(9-6-20)40-35(2)22-7-10-25-24(16-22)33-30(36(25)15-13-21-4-3-14-31-17-21)34-29(37)28-12-11-27(39-28)26-18-32-19-38-26/h3-12,14,16-19H,13,15H2,1-2H3,(H,33,34,37)
• InChIKey: VVKPYTTYZAMVLW-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 143094266) is N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is Cc1ccc(SN(C)c2ccc3c(c2)nc(NC(=O)c2ccc(-c4cnco4)s2)n3CCc2cccnc2)cc1.

What is the InChIKey of N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is VVKPYTTYZAMVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2S2/c1-20-5-8-23(9-6-20)40-35(2)22-7-10-25-24(16-22)33-30(36(25)15-13-21-4-3-14-31-17-21)34-29(37)28-12-11-27(39-28)26-18-32-19-38-26/h3-12,14,16-19H,13,15H2,1-2H3,(H,33,34,37).

What are the key properties of N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[methyl-(4-methylphenyl)sulfanylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 143094266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).