N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide

C25H34N4OS — CID 91640796

About N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide

N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide (PubChem CID 91640796) has the molecular formula C25H34N4OS and a molecular weight of 438.64 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
• PubChem CID: 91640796
• Molecular Formula: C25H34N4OS
• Molecular Weight: 438.64 g/mol
• Exact Mass: 438.25
• IUPAC Name: N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
• SMILES: CC(C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C(C)C
• InChI: InChI=1S/C25H34N4OS/c1-18(2)23(24-26-20-9-5-6-10-21(20)29(24)19(3)4)27-22(30)17-25(11-15-31-16-12-25)28-13-7-8-14-28/h5-10,13-14,18-19,23H,11-12,15-17H2,1-4H3,(H,27,30)/t23-/m0/s1
• InChIKey: DMGWOKSVKWBOFE-QHCPKHFHSA-N
• XLogP: 5.54
• TPSA: 51.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?

The IUPAC name of N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide (CID 91640796) is N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide.

What is the SMILES notation for N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?

The canonical SMILES for N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide is CC(C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C(C)C.

What is the InChIKey of N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?

The InChIKey is DMGWOKSVKWBOFE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N4OS/c1-18(2)23(24-26-20-9-5-6-10-21(20)29(24)19(3)4)27-22(30)17-25(11-15-31-16-12-25)28-13-7-8-14-28/h5-10,13-14,18-19,23H,11-12,15-17H2,1-4H3,(H,27,30)/t23-/m0/s1.

What are the key properties of N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?

N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide has a molecular weight of 438.64 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide is sourced from PubChem (CID 91640796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).