3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

C21H30N4O2S — CID 86961027

About 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 86961027) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
• PubChem CID: 86961027
• Molecular Formula: C21H30N4O2S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.21
• IUPAC Name: 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
• SMILES: CC(C)NC(=O)C1CCCC(NC(=O)CSC(C)c2nc3ccccc3[nH]2)C1
• InChI: InChI=1S/C21H30N4O2S/c1-13(2)22-21(27)15-7-6-8-16(11-15)23-19(26)12-28-14(3)20-24-17-9-4-5-10-18(17)25-20/h4-5,9-10,13-16H,6-8,11-12H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)
• InChIKey: QPDSODROMZKWFP-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?

The IUPAC name of 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 86961027) is 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

What is the SMILES notation for 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?

The canonical SMILES for 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCCC(NC(=O)CSC(C)c2nc3ccccc3[nH]2)C1.

What is the InChIKey of 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?

The InChIKey is QPDSODROMZKWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-13(2)22-21(27)15-7-6-8-16(11-15)23-19(26)12-28-14(3)20-24-17-9-4-5-10-18(17)25-20/h4-5,9-10,13-16H,6-8,11-12H2,1-3H3,(H,22,27)(H,23,26)(H,24,25).

What are the key properties of 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?

3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 86961027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).