N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C30H26N6O3S — CID 163921709

About N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 163921709) has the molecular formula C30H26N6O3S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 163921709
• Molecular Formula: C30H26N6O3S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.18
• IUPAC Name: N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnco3)s1)n2CC[C@H]1C=NC=CC1
• InChI: InChI=1S/C30H26N6O3S/c1-35(29(38)21-7-3-2-4-8-21)22-9-10-24-23(16-22)33-30(36(24)15-13-20-6-5-14-31-17-20)34-28(37)27-12-11-26(40-27)25-18-32-19-39-25/h2-5,7-12,14,16-20H,6,13,15H2,1H3,(H,33,34,37)/t20-/m0/s1
• InChIKey: RAYDDDGMWXVSCV-FQEVSTJZSA-N
• XLogP: 6.28
• TPSA: 105.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 163921709) is N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnco3)s1)n2CC[C@H]1C=NC=CC1.

What is the InChIKey of N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is RAYDDDGMWXVSCV-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H26N6O3S/c1-35(29(38)21-7-3-2-4-8-21)22-9-10-24-23(16-22)33-30(36(24)15-13-20-6-5-14-31-17-20)34-28(37)27-12-11-26(40-27)25-18-32-19-39-25/h2-5,7-12,14,16-20H,6,13,15H2,1H3,(H,33,34,37)/t20-/m0/s1.

What are the key properties of N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[benzoyl(methyl)amino]-1-[2-[(3S)-3,4-dihydropyridin-3-yl]ethyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 163921709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).