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

C27H22BrClFN5O2S — CID 44913048

IUPAC5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C27H22BrClFN5O2S/c28-18-7-12-22(29)21(14-18)26(37)31-15-24-32-33-27(35(24)20-10-8-19(30)9-11-20)38-16-25(36)34-13-3-5-17-4-1-2-6-23(17)34/h1-2,4,6-12,14H,3,5,13,15-16H2,(H,31,37)
InChIKeyUASLNTFFNIKUCC-UHFFFAOYSA-N
MW614.93 g/mol
LogP5.82
Rot. Bonds7

About 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44913048) has the molecular formula C27H22BrClFN5O2S and a molecular weight of 614.93 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44913048
Molecular FormulaC27H22BrClFN5O2S
Molecular Weight614.93 g/mol
Exact Mass613.04
IUPAC Name5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C27H22BrClFN5O2S/c28-18-7-12-22(29)21(14-18)26(37)31-15-24-32-33-27(35(24)20-10-8-19(30)9-11-20)38-16-25(36)34-13-3-5-17-4-1-2-6-23(17)34/h1-2,4,6-12,14H,3,5,13,15-16H2,(H,31,37)
InChIKeyUASLNTFFNIKUCC-UHFFFAOYSA-N
XLogP5.82
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.93
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[[4-(4-bromophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912288
N-[[4-(3,4-dichlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910705
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4192146
N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 4134986
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826829
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910939
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 3305449
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4071395
4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912081
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911462
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910758

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-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 44913048) is 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is UASLNTFFNIKUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClFN5O2S/c28-18-7-12-22(29)21(14-18)26(37)31-15-24-32-33-27(35(24)20-10-8-19(30)9-11-20)38-16-25(36)34-13-3-5-17-4-1-2-6-23(17)34/h1-2,4,6-12,14H,3,5,13,15-16H2,(H,31,37).
What are the key properties of 5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 614.93 g/mol, XLogP of 5.82, 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-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44913048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).