N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide

C18H23N3O4S2 — CID 134705733

IUPACN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide
SMILESCOc1cccc(SCC(=O)Nc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C18H23N3O4S2/c1-12-18(13(2)21(20-12)14-7-8-27(23,24)11-14)19-17(22)10-26-16-6-4-5-15(9-16)25-3/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,22)
InChIKeyBRABGDQNIJSEOL-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.60
Rot. Bonds6

About N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide

N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide (PubChem CID 134705733) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide
PubChem CID134705733
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide
SMILESCOc1cccc(SCC(=O)Nc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C18H23N3O4S2/c1-12-18(13(2)21(20-12)14-7-8-27(23,24)11-14)19-17(22)10-26-16-6-4-5-15(9-16)25-3/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,22)
InChIKeyBRABGDQNIJSEOL-UHFFFAOYSA-N
XLogP2.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dibromo-4-methylphenyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 35040789
2-(3-methoxyphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 35040704
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55572745
(2,5-dimethoxyphenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995421
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 139000620
N-(1-cyclopropylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 47937957
N-(3,4-dimethoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508211
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 134710259
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
(E)-1-(2,4-dimethoxyphenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184736

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide (CID 134705733) is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide is COc1cccc(SCC(=O)Nc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide?
The InChIKey is BRABGDQNIJSEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-12-18(13(2)21(20-12)14-7-8-27(23,24)11-14)19-17(22)10-26-16-6-4-5-15(9-16)25-3/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,22).
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide?
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide has a molecular weight of 409.53 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 134705733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).