N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C30H28N4O4S — CID 99122236

About N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99122236) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99122236
• Molecular Formula: C30H28N4O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S[C@@H](C)C(=O)Nc3cc(C)on3)cc2)cc1
• InChI: InChI=1S/C30H28N4O4S/c1-19-9-11-22(12-10-19)18-26(32-29(36)23-7-5-4-6-8-23)30(37)31-24-13-15-25(16-14-24)39-21(3)28(35)33-27-17-20(2)38-34-27/h4-18,21H,1-3H3,(H,31,37)(H,32,36)(H,33,34,35)/b26-18-/t21-/m0/s1
• InChIKey: RSQGIQQRBAUMGK-HUBZVCNYSA-N
• XLogP: 5.82
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.82
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-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 99122236) is N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S[C@@H](C)C(=O)Nc3cc(C)on3)cc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RSQGIQQRBAUMGK-HUBZVCNYSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-19-9-11-22(12-10-19)18-26(32-29(36)23-7-5-4-6-8-23)30(37)31-24-13-15-25(16-14-24)39-21(3)28(35)33-27-17-20(2)38-34-27/h4-18,21H,1-3H3,(H,31,37)(H,32,36)(H,33,34,35)/b26-18-/t21-/m0/s1.

What are the key properties of N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 540.65 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99122236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).