N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide

C27H26FN5O2S — CID 40998949

IUPACN-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(C)c2C)c1
InChIInChI=1S/C27H26FN5O2S/c1-17-7-4-11-22(13-17)30-25(34)16-36-27-32-31-24(33(27)23-12-5-8-18(2)19(23)3)15-29-26(35)20-9-6-10-21(28)14-20/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyWRDNOKRGENMXDE-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.99
Rot. Bonds8

About N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide

N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (PubChem CID 40998949) has the molecular formula C27H26FN5O2S and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
PubChem CID40998949
Molecular FormulaC27H26FN5O2S
Molecular Weight503.60 g/mol
Exact Mass503.18
IUPAC NameN-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(C)c2C)c1
InChIInChI=1S/C27H26FN5O2S/c1-17-7-4-11-22(13-17)30-25(34)16-36-27-32-31-24(33(27)23-12-5-8-18(2)19(23)3)15-29-26(35)20-9-6-10-21(28)14-20/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyWRDNOKRGENMXDE-UHFFFAOYSA-N
XLogP4.99
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 40998957
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
4-tert-butyl-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912067
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40998992
5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913072
2,4-dichloro-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912106
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910726
N-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912393
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
CID 44912146
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 20865110

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (CID 40998949) is N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(C)c2C)c1.
What is the InChIKey of N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
The InChIKey is WRDNOKRGENMXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2S/c1-17-7-4-11-22(13-17)30-25(34)16-36-27-32-31-24(33(27)23-12-5-8-18(2)19(23)3)15-29-26(35)20-9-6-10-21(28)14-20/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34).
What are the key properties of N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide has a molecular weight of 503.60 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 40998949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).