N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C38H29N5O3S2 — CID 22192682

About N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22192682) has the molecular formula C38H29N5O3S2 and a molecular weight of 667.82 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22192682
• Molecular Formula: C38H29N5O3S2
• Molecular Weight: 667.82 g/mol
• Exact Mass: 667.17
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C38H29N5O3S2/c44-35(29-16-8-3-9-17-29)41-32(23-26-11-10-22-39-24-26)36(45)40-30-18-20-31(21-19-30)48-34(28-14-6-2-7-15-28)37(46)43-38-42-33(25-47-38)27-12-4-1-5-13-27/h1-25,34H,(H,40,45)(H,41,44)(H,42,43,46)/b32-23-
• InChIKey: QHHLYIXEJSZKPV-SJIPCVTESA-N
• XLogP: 8.09
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.82
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22192682) is N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is QHHLYIXEJSZKPV-SJIPCVTESA-N. The full InChI is InChI=1S/C38H29N5O3S2/c44-35(29-16-8-3-9-17-29)41-32(23-26-11-10-22-39-24-26)36(45)40-30-18-20-31(21-19-30)48-34(28-14-6-2-7-15-28)37(46)43-38-42-33(25-47-38)27-12-4-1-5-13-27/h1-25,34H,(H,40,45)(H,41,44)(H,42,43,46)/b32-23-.

What are the key properties of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 667.82 g/mol, XLogP of 8.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).