3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C27H25N3O4S — CID 67391567

About 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67391567) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67391567
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(=O)n(C)c2)cs1
• InChI: InChI=1S/C27H25N3O4S/c1-29-16-19(12-13-24(29)31)21-10-6-7-11-22(21)23-17-35-27(28-23)30(2)26(34)20(15-25(32)33)14-18-8-4-3-5-9-18/h3-13,16-17,20H,14-15H2,1-2H3,(H,32,33)
• InChIKey: NEHBGMVOVAYIRY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67391567) is 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(=O)n(C)c2)cs1.

What is the InChIKey of 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is NEHBGMVOVAYIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-29-16-19(12-13-24(29)31)21-10-6-7-11-22(21)23-17-35-27(28-23)30(2)26(34)20(15-25(32)33)14-18-8-4-3-5-9-18/h3-13,16-17,20H,14-15H2,1-2H3,(H,32,33).

What are the key properties of 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 487.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67391567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).