N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

C28H22BrFN4O4S — CID 74017619

About N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 74017619) has the molecular formula C28H22BrFN4O4S and a molecular weight of 609.48 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• PubChem CID: 74017619
• Molecular Formula: C28H22BrFN4O4S
• Molecular Weight: 609.48 g/mol
• Exact Mass: 608.05
• IUPAC Name: N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• SMILES: Cc1cc(NC(=O)CSc2ccc(NC(=O)C(=Cc3ccc(Br)cc3)NC(=O)c3ccccc3F)cc2)no1
• InChI: InChI=1S/C28H22BrFN4O4S/c1-17-14-25(34-38-17)33-26(35)16-39-21-12-10-20(11-13-21)31-28(37)24(15-18-6-8-19(29)9-7-18)32-27(36)22-4-2-3-5-23(22)30/h2-15H,16H2,1H3,(H,31,37)(H,32,36)(H,33,34,35)
• InChIKey: XYUHJOUBORMJHA-UHFFFAOYSA-N
• XLogP: 6.03
• 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	609.48
LogP ≤ 5	6.03
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-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (CID 74017619) is N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The canonical SMILES for N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is Cc1cc(NC(=O)CSc2ccc(NC(=O)C(=Cc3ccc(Br)cc3)NC(=O)c3ccccc3F)cc2)no1.

What is the InChIKey of N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The InChIKey is XYUHJOUBORMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrFN4O4S/c1-17-14-25(34-38-17)33-26(35)16-39-21-12-10-20(11-13-21)31-28(37)24(15-18-6-8-19(29)9-7-18)32-27(36)22-4-2-3-5-23(22)30/h2-15H,16H2,1H3,(H,31,37)(H,32,36)(H,33,34,35).

What are the key properties of N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 609.48 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 74017619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).