2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C31H25N5O3S — CID 5161143

About 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 5161143) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 5161143
• Molecular Formula: C31H25N5O3S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.17
• IUPAC Name: 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: COc1ccc(Cc2cnc(NC(=O)C(C#N)=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)s2)cc1
• InChI: InChI=1S/C31H25N5O3S/c1-38-26-12-8-21(9-13-26)16-28-19-33-31(40-28)34-30(37)23(18-32)17-24-20-36(25-6-4-3-5-7-25)35-29(24)22-10-14-27(39-2)15-11-22/h3-15,17,19-20H,16H2,1-2H3,(H,33,34,37)
• InChIKey: YVJGHZSWTRIUOU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 5161143) is 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccc(Cc2cnc(NC(=O)C(C#N)=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)s2)cc1.

What is the InChIKey of 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is YVJGHZSWTRIUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S/c1-38-26-12-8-21(9-13-26)16-28-19-33-31(40-28)34-30(37)23(18-32)17-24-20-36(25-6-4-3-5-7-25)35-29(24)22-10-14-27(39-2)15-11-22/h3-15,17,19-20H,16H2,1-2H3,(H,33,34,37).

What are the key properties of 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 547.64 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 5161143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).