N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide

C24H32N4OS — CID 125434491

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide (PubChem CID 125434491) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide
• PubChem CID: 125434491
• Molecular Formula: C24H32N4OS
• Molecular Weight: 424.61 g/mol
• Exact Mass: 424.23
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide
• SMILES: CSCC[C@H](NC(=O)CC1(Cn2cccc2)CCCCC1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H32N4OS/c1-30-16-11-21(23-26-19-9-3-4-10-20(19)27-23)25-22(29)17-24(12-5-2-6-13-24)18-28-14-7-8-15-28/h3-4,7-10,14-15,21H,2,5-6,11-13,16-18H2,1H3,(H,25,29)(H,26,27)/t21-/m0/s1
• InChIKey: KTMFYZORWUCUDO-NRFANRHFSA-N
• XLogP: 5.32
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide (CID 125434491) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide is CSCC[C@H](NC(=O)CC1(Cn2cccc2)CCCCC1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide?

The InChIKey is KTMFYZORWUCUDO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-30-16-11-21(23-26-19-9-3-4-10-20(19)27-23)25-22(29)17-24(12-5-2-6-13-24)18-28-14-7-8-15-28/h3-4,7-10,14-15,21H,2,5-6,11-13,16-18H2,1H3,(H,25,29)(H,26,27)/t21-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide has a molecular weight of 424.61 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide is sourced from PubChem (CID 125434491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).