N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide

C30H26N4O3S — CID 19713391

About N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19713391) has the molecular formula C30H26N4O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19713391
• Molecular Formula: C30H26N4O3S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C30H26N4O3S/c1-21(28(35)34-27-14-8-9-19-31-27)38-25-17-15-24(16-18-25)32-30(37)26(20-22-10-4-2-5-11-22)33-29(36)23-12-6-3-7-13-23/h2-21H,1H3,(H,32,37)(H,33,36)(H,31,34,35)/b26-20-
• InChIKey: OVMOYRQQWUBFGS-QOMWVZHYSA-N
• XLogP: 5.61
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (CID 19713391) is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccn1.

What is the InChIKey of N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is OVMOYRQQWUBFGS-QOMWVZHYSA-N. The full InChI is InChI=1S/C30H26N4O3S/c1-21(28(35)34-27-14-8-9-19-31-27)38-25-17-15-24(16-18-25)32-30(37)26(20-22-10-4-2-5-11-22)33-29(36)23-12-6-3-7-13-23/h2-21H,1H3,(H,32,37)(H,33,36)(H,31,34,35)/b26-20-.

What are the key properties of N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).