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

C27H24N4O5S — CID 92763132

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

N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 92763132) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 92763132
• Molecular Formula: C27H24N4O5S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(NC(=O)[C@H](C)Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)no1
• InChI: InChI=1S/C27H24N4O5S/c1-17-15-24(31-36-17)30-25(32)18(2)37-22-12-10-20(11-13-22)28-27(34)23(16-21-9-6-14-35-21)29-26(33)19-7-4-3-5-8-19/h3-16,18H,1-2H3,(H,28,34)(H,29,33)(H,30,31,32)/b23-16-/t18-/m0/s1
• InChIKey: NJVUIFSFDFHAHL-PAJXCOJRSA-N
• XLogP: 5.10
• TPSA: 126.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	5.10
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)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 92763132) is N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(NC(=O)[C@H](C)Sc2ccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)no1.

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

The InChIKey is NJVUIFSFDFHAHL-PAJXCOJRSA-N. The full InChI is InChI=1S/C27H24N4O5S/c1-17-15-24(31-36-17)30-25(32)18(2)37-22-12-10-20(11-13-22)28-27(34)23(16-21-9-6-14-35-21)29-26(33)19-7-4-3-5-8-19/h3-16,18H,1-2H3,(H,28,34)(H,29,33)(H,30,31,32)/b23-16-/t18-/m0/s1.

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

N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 516.58 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-3-[4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 92763132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).