N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C34H28N4O4S — CID 19713434

About N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19713434) has the molecular formula C34H28N4O4S and a molecular weight of 588.69 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19713434
• Molecular Formula: C34H28N4O4S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.18
• IUPAC Name: N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)c2ccccc2)no1
• InChI: InChI=1S/C34H28N4O4S/c1-23-21-30(38-42-23)37-34(41)31(25-13-7-3-8-14-25)43-28-19-17-27(18-20-28)35-33(40)29(22-24-11-5-2-6-12-24)36-32(39)26-15-9-4-10-16-26/h2-22,31H,1H3,(H,35,40)(H,36,39)(H,37,38,41)/b29-22-
• InChIKey: URBGDWBOZPBELV-IADYIPOJSA-N
• XLogP: 6.86
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	6.86
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-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19713434) is N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is Cc1cc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)c2ccccc2)no1.

What is the InChIKey of N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is URBGDWBOZPBELV-IADYIPOJSA-N. The full InChI is InChI=1S/C34H28N4O4S/c1-23-21-30(38-42-23)37-34(41)31(25-13-7-3-8-14-25)43-28-19-17-27(18-20-28)35-33(40)29(22-24-11-5-2-6-12-24)36-32(39)26-15-9-4-10-16-26/h2-22,31H,1H3,(H,35,40)(H,36,39)(H,37,38,41)/b29-22-.

What are the key properties of N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 588.69 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).