N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide

C21H28N4OS — CID 110204544

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide (PubChem CID 110204544) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide
• PubChem CID: 110204544
• Molecular Formula: C21H28N4OS
• Molecular Weight: 384.55 g/mol
• Exact Mass: 384.20
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide
• SMILES: CSCC[C@H](NC(=O)CCCn1c(C)ccc1C)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H28N4OS/c1-15-10-11-16(2)25(15)13-6-9-20(26)22-19(12-14-27-3)21-23-17-7-4-5-8-18(17)24-21/h4-5,7-8,10-11,19H,6,9,12-14H2,1-3H3,(H,22,26)(H,23,24)/t19-/m0/s1
• InChIKey: CFZVRZMLQAGNOL-IBGZPJMESA-N
• XLogP: 4.37
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.55
LogP ≤ 5	4.37
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]-4-(2,5-dimethylpyrrol-1-yl)butanamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide (CID 110204544) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide is CSCC[C@H](NC(=O)CCCn1c(C)ccc1C)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide?

The InChIKey is CFZVRZMLQAGNOL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N4OS/c1-15-10-11-16(2)25(15)13-6-9-20(26)22-19(12-14-27-3)21-23-17-7-4-5-8-18(17)24-21/h4-5,7-8,10-11,19H,6,9,12-14H2,1-3H3,(H,22,26)(H,23,24)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide has a molecular weight of 384.55 g/mol, XLogP of 4.37, 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]-4-(2,5-dimethylpyrrol-1-yl)butanamide is sourced from PubChem (CID 110204544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).