2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

C17H20N2O5S2 — CID 42534442

IUPAC2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCS(=O)(=O)C3)s2)cc1OC
InChIInChI=1S/C17H20N2O5S2/c1-10-15(16(20)19-12-6-7-26(21,22)9-12)25-17(18-10)11-4-5-13(23-2)14(8-11)24-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyGTLJSZHVXNOQFO-LBPRGKRZSA-N
MW396.49 g/mol
LogP2.05
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 42534442) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID42534442
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCS(=O)(=O)C3)s2)cc1OC
InChIInChI=1S/C17H20N2O5S2/c1-10-15(16(20)19-12-6-7-26(21,22)9-12)25-17(18-10)11-4-5-13(23-2)14(8-11)24-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyGTLJSZHVXNOQFO-LBPRGKRZSA-N
XLogP2.05
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 42570988
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119458090
2-(3,4-dimethoxyphenyl)-4-methyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide
CID 119452667
N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 42650220
2-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42650194
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 41075355
2-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 42580894
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119574705
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-pyrrolidin-3-ylethyl)-1,3-thiazole-5-carboxamide
CID 119536560
2-(3,4-dimethoxyphenyl)-4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 24655008
methyl 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]thiophene-2-carboxylate
CID 24509331
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 42534442) is 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCS(=O)(=O)C3)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GTLJSZHVXNOQFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-10-15(16(20)19-12-6-7-26(21,22)9-12)25-17(18-10)11-4-5-13(23-2)14(8-11)24-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42534442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).