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

C27H26FN5O3S — CID 40998957

IUPACN-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C27H26FN5O3S/c1-17-7-8-18(2)23(13-17)33-24(15-29-26(35)19-5-4-6-20(28)14-19)31-32-27(33)37-16-25(34)30-21-9-11-22(36-3)12-10-21/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyLMVKNONVKKEVNU-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.69
Rot. Bonds9

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

N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (PubChem CID 40998957) has the molecular formula C27H26FN5O3S and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
PubChem CID40998957
Molecular FormulaC27H26FN5O3S
Molecular Weight519.60 g/mol
Exact Mass519.17
IUPAC NameN-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C27H26FN5O3S/c1-17-7-8-18(2)23(13-17)33-24(15-29-26(35)19-5-4-6-20(28)14-19)31-32-27(33)37-16-25(34)30-21-9-11-22(36-3)12-10-21/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyLMVKNONVKKEVNU-UHFFFAOYSA-N
XLogP4.69
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]naphthalene-1-carboxamide
CID 44912613
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911835
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-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827421
N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 40998949
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44912724
N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 16815430
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 44912440
2-chloro-6-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912141

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (CID 40998957) is N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cc(C)ccc2C)cc1.
What is the InChIKey of N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
The InChIKey is LMVKNONVKKEVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3S/c1-17-7-8-18(2)23(13-17)33-24(15-29-26(35)19-5-4-6-20(28)14-19)31-32-27(33)37-16-25(34)30-21-9-11-22(36-3)12-10-21/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34).
What are the key properties of N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide has a molecular weight of 519.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 40998957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).