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

C18H22N2O6S2 — CID 42570988

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cc(-c2nc(C)c(C(=O)N[C@@H]3CCS(=O)(=O)C3)s2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O6S2/c1-10-16(17(21)20-12-5-6-28(22,23)9-12)27-18(19-10)11-7-13(24-2)15(26-4)14(8-11)25-3/h7-8,12H,5-6,9H2,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyJMVGBCXWYBCZPP-GFCCVEGCSA-N
MW426.52 g/mol
LogP2.06
Rot. Bonds6

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

N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 42570988) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
PubChem CID42570988
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cc(-c2nc(C)c(C(=O)N[C@@H]3CCS(=O)(=O)C3)s2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O6S2/c1-10-16(17(21)20-12-5-6-28(22,23)9-12)27-18(19-10)11-7-13(24-2)15(26-4)14(8-11)25-3/h7-8,12H,5-6,9H2,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyJMVGBCXWYBCZPP-GFCCVEGCSA-N
XLogP2.06
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 42534442
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-(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)-3,5-dimethoxy-4-methylbenzamide
CID 46560159
4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 12813043
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959886
N-(1,1-dioxothiolan-3-yl)-4-methyl-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 110389733
2-(2,3-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 42945606

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide (CID 42570988) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide is COc1cc(-c2nc(C)c(C(=O)N[C@@H]3CCS(=O)(=O)C3)s2)cc(OC)c1OC.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JMVGBCXWYBCZPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-10-16(17(21)20-12-5-6-28(22,23)9-12)27-18(19-10)11-7-13(24-2)15(26-4)14(8-11)25-3/h7-8,12H,5-6,9H2,1-4H3,(H,20,21)/t12-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42570988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).