N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C20H24N4O2S — CID 30360173

About N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 30360173) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
• PubChem CID: 30360173
• Molecular Formula: C20H24N4O2S
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.16
• IUPAC Name: N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCCCc1nc2ccccc2[nH]1
• InChI: InChI=1S/C20H24N4O2S/c1-13(2)18(24-19(25)16-9-6-12-27-16)20(26)21-11-5-10-17-22-14-7-3-4-8-15(14)23-17/h3-4,6-9,12-13,18H,5,10-11H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)/t18-/m0/s1
• InChIKey: CVYAUJHCCFKCIG-SFHVURJKSA-N
• XLogP: 3.13
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 30360173) is N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCCCc1nc2ccccc2[nH]1.

What is the InChIKey of N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?

The InChIKey is CVYAUJHCCFKCIG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-13(2)18(24-19(25)16-9-6-12-27-16)20(26)21-11-5-10-17-22-14-7-3-4-8-15(14)23-17/h3-4,6-9,12-13,18H,5,10-11H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)/t18-/m0/s1.

What are the key properties of N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?

N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 30360173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).