N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C24H28N4O4S2 — CID 25340289

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C24H28N4O4S2/c1-4-32-21-10-8-19(9-11-21)28-23(18-7-5-6-17(2)14-18)25-26-24(28)33-15-22(29)27(3)20-12-13-34(30,31)16-20/h5-11,14,20H,4,12-13,15-16H2,1-3H3/t20-/m1/s1
InChIKeyQRLNAQAIDYRKIK-HXUWFJFHSA-N
MW500.65 g/mol
LogP3.38
Rot. Bonds8

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 25340289) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID25340289
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C24H28N4O4S2/c1-4-32-21-10-8-19(9-11-21)28-23(18-7-5-6-17(2)14-18)25-26-24(28)33-15-22(29)27(3)20-12-13-34(30,31)16-20/h5-11,14,20H,4,12-13,15-16H2,1-3H3/t20-/m1/s1
InChIKeyQRLNAQAIDYRKIK-HXUWFJFHSA-N
XLogP3.38
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4020913
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3896424
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183645
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2483592
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649037
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 98418700
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 41204652
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184228
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 134014695
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-methylphenyl)sulfanylacetamide
CID 94214701
1-(3,4-dihydroxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1395706
N,N-dimethyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40649295

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 25340289) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CCOc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is QRLNAQAIDYRKIK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-4-32-21-10-8-19(9-11-21)28-23(18-7-5-6-17(2)14-18)25-26-24(28)33-15-22(29)27(3)20-12-13-34(30,31)16-20/h5-11,14,20H,4,12-13,15-16H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 500.65 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 25340289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).