(E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide

C25H21N3O2S — CID 56586190

About (E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (PubChem CID 56586190) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
• PubChem CID: 56586190
• Molecular Formula: C25H21N3O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.14
• IUPAC Name: (E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
• SMILES: COc1ccccc1/C=C(/C(=O)NCc1nc(-c2ccncc2)cs1)c1ccccc1
• InChI: InChI=1S/C25H21N3O2S/c1-30-23-10-6-5-9-20(23)15-21(18-7-3-2-4-8-18)25(29)27-16-24-28-22(17-31-24)19-11-13-26-14-12-19/h2-15,17H,16H2,1H3,(H,27,29)/b21-15+
• InChIKey: MBBCYTGCRYYQAY-RCCKNPSSSA-N
• XLogP: 5.07
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (CID 56586190) is (E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is COc1ccccc1/C=C(/C(=O)NCc1nc(-c2ccncc2)cs1)c1ccccc1.

What is the InChIKey of (E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?

The InChIKey is MBBCYTGCRYYQAY-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-30-23-10-6-5-9-20(23)15-21(18-7-3-2-4-8-18)25(29)27-16-24-28-22(17-31-24)19-11-13-26-14-12-19/h2-15,17H,16H2,1H3,(H,27,29)/b21-15+.

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

(E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide has a molecular weight of 427.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-methoxyphenyl)-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 56586190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).