3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C31H31N3O4S — CID 67391858

About 3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67391858) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67391858
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: 3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(N3CCOCC3)cc2)cs1
• InChI: InChI=1S/C31H31N3O4S/c1-33(30(37)24(20-29(35)36)19-22-7-3-2-4-8-22)31-32-28(21-39-31)27-10-6-5-9-26(27)23-11-13-25(14-12-23)34-15-17-38-18-16-34/h2-14,21,24H,15-20H2,1H3,(H,35,36)
• InChIKey: USABGTJFKBCTDV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.61
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-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67391858) is 3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(N3CCOCC3)cc2)cs1.

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

The InChIKey is USABGTJFKBCTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-33(30(37)24(20-29(35)36)19-22-7-3-2-4-8-22)31-32-28(21-39-31)27-10-6-5-9-26(27)23-11-13-25(14-12-23)34-15-17-38-18-16-34/h2-14,21,24H,15-20H2,1H3,(H,35,36).

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

3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 541.67 g/mol, XLogP of 5.61, 9 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-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67391858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).