N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C32H30N4O3S — CID 19312258

About N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312258) has the molecular formula C32H30N4O3S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312258
• Molecular Formula: C32H30N4O3S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.20
• IUPAC Name: N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H30N4O3S/c1-21-10-7-11-22(2)29(21)36-30(37)23(3)40-27-16-8-15-26(19-27)34-32(39)28(18-24-12-9-17-33-20-24)35-31(38)25-13-5-4-6-14-25/h4-20,23H,1-3H3,(H,34,39)(H,35,38)(H,36,37)/b28-18-
• InChIKey: XCYFYZHASZTBBW-VEILYXNESA-N
• XLogP: 6.23
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	6.23
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-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312258) is N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is Cc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is XCYFYZHASZTBBW-VEILYXNESA-N. The full InChI is InChI=1S/C32H30N4O3S/c1-21-10-7-11-22(2)29(21)36-30(37)23(3)40-27-16-8-15-26(19-27)34-32(39)28(18-24-12-9-17-33-20-24)35-31(38)25-13-5-4-6-14-25/h4-20,23H,1-3H3,(H,34,39)(H,35,38)(H,36,37)/b28-18-.

What are the key properties of N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 550.68 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).