N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

C28H29N5O2S — CID 20865110

IUPACN-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2cccc(C)c2)c1
InChIInChI=1S/C28H29N5O2S/c1-18-7-5-9-22(13-18)27(35)29-16-25-31-32-28(33(25)23-10-6-8-19(2)14-23)36-17-26(34)30-24-15-20(3)11-12-21(24)4/h5-15H,16-17H2,1-4H3,(H,29,35)(H,30,34)
InChIKeySLSFYSSVKDYOKH-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.16
Rot. Bonds8

About N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 20865110) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID20865110
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC NameN-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2cccc(C)c2)c1
InChIInChI=1S/C28H29N5O2S/c1-18-7-5-9-22(13-18)27(35)29-16-25-31-32-28(33(25)23-10-6-8-19(2)14-23)36-17-26(34)30-24-15-20(3)11-12-21(24)4/h5-15H,16-17H2,1-4H3,(H,29,35)(H,30,34)
InChIKeySLSFYSSVKDYOKH-UHFFFAOYSA-N
XLogP5.16
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 40998930
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 40826904
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 40998905
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827446
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44911548
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
N-[[4-(3-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44911719
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
2-[[5-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5124641
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912126

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 20865110) is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2cccc(C)c2)c1.
What is the InChIKey of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is SLSFYSSVKDYOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-18-7-5-9-22(13-18)27(35)29-16-25-31-32-28(33(25)23-10-6-8-19(2)14-23)36-17-26(34)30-24-15-20(3)11-12-21(24)4/h5-15H,16-17H2,1-4H3,(H,29,35)(H,30,34).
What are the key properties of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 499.64 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 20865110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).