N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide

C21H24N4O2S — CID 97077404

About N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 97077404) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
• PubChem CID: 97077404
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1cccs1)C(=O)N(C)Cc1ncc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C21H24N4O2S/c1-14(2)19(24-20(26)17-10-7-11-28-17)21(27)25(3)13-18-22-12-16(23-18)15-8-5-4-6-9-15/h4-12,14,19H,13H2,1-3H3,(H,22,23)(H,24,26)/t19-/m0/s1
• InChIKey: GNEJZJWDCDHWDV-IBGZPJMESA-N
• XLogP: 3.55
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 97077404) is N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)N(C)Cc1ncc(-c2ccccc2)[nH]1.

What is the InChIKey of N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?

The InChIKey is GNEJZJWDCDHWDV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14(2)19(24-20(26)17-10-7-11-28-17)21(27)25(3)13-18-22-12-16(23-18)15-8-5-4-6-9-15/h4-12,14,19H,13H2,1-3H3,(H,22,23)(H,24,26)/t19-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?

N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 97077404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).