N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

C24H24N6O3S2 — CID 3497390

IUPACN-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCc1ccc(C)c(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C24H24N6O3S2/c1-16-8-9-17(2)19(12-16)30-20(13-26-21(31)14-33-18-6-4-3-5-7-18)28-29-24(30)35-15-22(32)27-23-25-10-11-34-23/h3-12H,13-15H2,1-2H3,(H,26,31)(H,25,27,32)
InChIKeySLKIBOVXEVTSFS-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.77
Rot. Bonds10

About N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 3497390) has the molecular formula C24H24N6O3S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
PubChem CID3497390
Molecular FormulaC24H24N6O3S2
Molecular Weight508.63 g/mol
Exact Mass508.14
IUPAC NameN-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCc1ccc(C)c(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C24H24N6O3S2/c1-16-8-9-17(2)19(12-16)30-20(13-26-21(31)14-33-18-6-4-3-5-7-18)28-29-24(30)35-15-22(32)27-23-25-10-11-34-23/h3-12H,13-15H2,1-2H3,(H,26,31)(H,25,27,32)
InChIKeySLKIBOVXEVTSFS-UHFFFAOYSA-N
XLogP3.77
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3430715
N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 4183601
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17386462
N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5159611
N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 3303756
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4097903
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 44912366
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 40827006
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173163
N-[[4-(4-ethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 3524342
N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 4611385

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 3497390) is N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is Cc1ccc(C)c(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nccs2)c1.
What is the InChIKey of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The InChIKey is SLKIBOVXEVTSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S2/c1-16-8-9-17(2)19(12-16)30-20(13-26-21(31)14-33-18-6-4-3-5-7-18)28-29-24(30)35-15-22(32)27-23-25-10-11-34-23/h3-12H,13-15H2,1-2H3,(H,26,31)(H,25,27,32).
What are the key properties of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 508.63 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 3497390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).