N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide

C25H26BrClFN5O2S — CID 126365513

About N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide

N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (PubChem CID 126365513) has the molecular formula C25H26BrClFN5O2S and a molecular weight of 594.94 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
• PubChem CID: 126365513
• Molecular Formula: C25H26BrClFN5O2S
• Molecular Weight: 594.94 g/mol
• Exact Mass: 593.07
• IUPAC Name: N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H26BrClFN5O2S/c1-4-11-33-23(21(12-15(2)3)30-24(35)17-7-5-6-8-18(17)27)31-32-25(33)36-14-22(34)29-20-10-9-16(26)13-19(20)28/h4-10,13,15,21H,1,11-12,14H2,2-3H3,(H,29,34)(H,30,35)/t21-/m0/s1
• InChIKey: QMESBQFMEOXHDR-NRFANRHFSA-N
• XLogP: 6.27
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.94
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (CID 126365513) is N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl.

What is the InChIKey of N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The InChIKey is QMESBQFMEOXHDR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26BrClFN5O2S/c1-4-11-33-23(21(12-15(2)3)30-24(35)17-7-5-6-8-18(17)27)31-32-25(33)36-14-22(34)29-20-10-9-16(26)13-19(20)28/h4-10,13,15,21H,1,11-12,14H2,2-3H3,(H,29,34)(H,30,35)/t21-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide has a molecular weight of 594.94 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is sourced from PubChem (CID 126365513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).