N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide

C27H30N4O3S — CID 2939124

About N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide

N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide (PubChem CID 2939124) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide
• PubChem CID: 2939124
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide
• SMILES: COc1ccc2nc(SCC(=O)Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)[nH]c2c1
• InChI: InChI=1S/C27H30N4O3S/c1-34-21-5-6-22-23(11-21)31-26(30-22)35-15-24(32)28-19-3-2-4-20(10-19)29-25(33)27-12-16-7-17(13-27)9-18(8-16)14-27/h2-6,10-11,16-18H,7-9,12-15H2,1H3,(H,28,32)(H,29,33)(H,30,31)
• InChIKey: BIYOOQOSTQULGA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide?

The IUPAC name of N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide (CID 2939124) is N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide?

The canonical SMILES for N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide is COc1ccc2nc(SCC(=O)Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)[nH]c2c1.

What is the InChIKey of N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide?

The InChIKey is BIYOOQOSTQULGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-34-21-5-6-22-23(11-21)31-26(30-22)35-15-24(32)28-19-3-2-4-20(10-19)29-25(33)27-12-16-7-17(13-27)9-18(8-16)14-27/h2-6,10-11,16-18H,7-9,12-15H2,1H3,(H,28,32)(H,29,33)(H,30,31).

What are the key properties of N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide?

N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 2939124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).