N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C32H28N4O5S — CID 19312434

About N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312434) has the molecular formula C32H28N4O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312434
• Molecular Formula: C32H28N4O5S
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.18
• IUPAC Name: N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H28N4O5S/c1-2-29(32(39)35-24-13-14-27-28(18-24)41-20-40-27)42-25-12-6-11-23(17-25)34-31(38)26(16-21-8-7-15-33-19-21)36-30(37)22-9-4-3-5-10-22/h3-19,29H,2,20H2,1H3,(H,34,38)(H,35,39)(H,36,37)/b26-16-
• InChIKey: TXNASQLYMGJBIK-QQXSKIMKSA-N
• XLogP: 5.73
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	5.73
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-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312434) is N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-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-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is TXNASQLYMGJBIK-QQXSKIMKSA-N. The full InChI is InChI=1S/C32H28N4O5S/c1-2-29(32(39)35-24-13-14-27-28(18-24)41-20-40-27)42-25-12-6-11-23(17-25)34-31(38)26(16-21-8-7-15-33-19-21)36-30(37)22-9-4-3-5-10-22/h3-19,29H,2,20H2,1H3,(H,34,38)(H,35,39)(H,36,37)/b26-16-.

What are the key properties of N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 580.67 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).