5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C29H27BrClN5O2S — CID 44913087

About 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44913087) has the molecular formula C29H27BrClN5O2S and a molecular weight of 624.99 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 44913087
• Molecular Formula: C29H27BrClN5O2S
• Molecular Weight: 624.99 g/mol
• Exact Mass: 623.08
• IUPAC Name: 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: Cc1ccc(C)c(-n2c(CNC(=O)c3cc(Br)ccc3Cl)nnc2SCC(=O)N2CCCc3ccccc32)c1
• InChI: InChI=1S/C29H27BrClN5O2S/c1-18-9-10-19(2)25(14-18)36-26(16-32-28(38)22-15-21(30)11-12-23(22)31)33-34-29(36)39-17-27(37)35-13-5-7-20-6-3-4-8-24(20)35/h3-4,6,8-12,14-15H,5,7,13,16-17H2,1-2H3,(H,32,38)
• InChIKey: CKXIWUBRWFJKHJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.99
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 44913087) is 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(C)c(-n2c(CNC(=O)c3cc(Br)ccc3Cl)nnc2SCC(=O)N2CCCc3ccccc32)c1.

What is the InChIKey of 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is CKXIWUBRWFJKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClN5O2S/c1-18-9-10-19(2)25(14-18)36-26(16-32-28(38)22-15-21(30)11-12-23(22)31)33-34-29(36)39-17-27(37)35-13-5-7-20-6-3-4-8-24(20)35/h3-4,6,8-12,14-15H,5,7,13,16-17H2,1-2H3,(H,32,38).

What are the key properties of 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 624.99 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44913087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).