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

C17H22N4O3S2 — CID 7649037

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H22N4O3S2/c1-12-5-4-6-14(9-12)21-13(2)18-19-17(21)25-10-16(22)20(3)15-7-8-26(23,24)11-15/h4-6,9,15H,7-8,10-11H2,1-3H3/t15-/m1/s1
InChIKeyRLYDWGZCSSBNJZ-OAHLLOKOSA-N
MW394.52 g/mol
LogP1.62
Rot. Bonds5

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

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7649037) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7649037
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H22N4O3S2/c1-12-5-4-6-14(9-12)21-13(2)18-19-17(21)25-10-16(22)20(3)15-7-8-26(23,24)11-15/h4-6,9,15H,7-8,10-11H2,1-3H3/t15-/m1/s1
InChIKeyRLYDWGZCSSBNJZ-OAHLLOKOSA-N
XLogP1.62
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 25340289
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-methylphenyl)sulfanylacetamide
CID 94214701
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
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4815098
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3896424
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4881744
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40664534
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
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8722642
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7556449
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 43031744

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(-n2c(C)nnc2SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RLYDWGZCSSBNJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-12-5-4-6-14(9-12)21-13(2)18-19-17(21)25-10-16(22)20(3)15-7-8-26(23,24)11-15/h4-6,9,15H,7-8,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7649037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).