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

C29H25N5O3S — CID 19714873

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

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19714873) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-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-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19714873
• Molecular Formula: C29H25N5O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.17
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C29H25N5O3S/c1-20(27(35)34-26-11-5-6-17-31-26)38-24-14-12-23(13-15-24)32-29(37)25(18-21-8-7-16-30-19-21)33-28(36)22-9-3-2-4-10-22/h2-20H,1H3,(H,32,37)(H,33,36)(H,31,34,35)/b25-18-
• InChIKey: WMJMOBSLQPQENT-BWAHOGKJSA-N
• XLogP: 5.01
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-pyridin-3-ylprop-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-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19714873) is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-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-pyridin-3-ylprop-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-pyridin-3-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccnc2)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-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is WMJMOBSLQPQENT-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-20(27(35)34-26-11-5-6-17-31-26)38-24-14-12-23(13-15-24)32-29(37)25(18-21-8-7-16-30-19-21)33-28(36)22-9-3-2-4-10-22/h2-20H,1H3,(H,32,37)(H,33,36)(H,31,34,35)/b25-18-.

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

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 523.62 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).