N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide

C21H24N4O2S — CID 51237828

About N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 51237828) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
• PubChem CID: 51237828
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1cccs1)C(=O)N(C)Cc1cnn(-c2ccccc2)c1
• InChI: InChI=1S/C21H24N4O2S/c1-15(2)19(23-20(26)18-10-7-11-28-18)21(27)24(3)13-16-12-22-25(14-16)17-8-5-4-6-9-17/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)
• InChIKey: YGXDAZVJSQBOIT-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 51237828) is N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)C(NC(=O)c1cccs1)C(=O)N(C)Cc1cnn(-c2ccccc2)c1.

What is the InChIKey of N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?

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

What are the key properties of N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?

N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 51237828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).