N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide

C16H19N3O6S — CID 95859500

IUPACN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
SMILESCc1cc(NC(=O)COc2coc(C)cc2=O)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H19N3O6S/c1-10-5-15(19(18-10)12-3-4-26(22,23)9-12)17-16(21)8-25-14-7-24-11(2)6-13(14)20/h5-7,12H,3-4,8-9H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyWOMOWIASPVIUSE-LBPRGKRZSA-N
MW381.41 g/mol
LogP0.83
Rot. Bonds5

About N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide

N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide (PubChem CID 95859500) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide.

Molecular Properties

Compound NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
PubChem CID95859500
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
SMILESCc1cc(NC(=O)COc2coc(C)cc2=O)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H19N3O6S/c1-10-5-15(19(18-10)12-3-4-26(22,23)9-12)17-16(21)8-25-14-7-24-11(2)6-13(14)20/h5-7,12H,3-4,8-9H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyWOMOWIASPVIUSE-LBPRGKRZSA-N
XLogP0.83
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 134043223
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18292356
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55560786
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55468186
2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
CID 51065230

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide?
The IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide (CID 95859500) is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide.
What is the SMILES notation for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide?
The canonical SMILES for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide is Cc1cc(NC(=O)COc2coc(C)cc2=O)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide?
The InChIKey is WOMOWIASPVIUSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-10-5-15(19(18-10)12-3-4-26(22,23)9-12)17-16(21)8-25-14-7-24-11(2)6-13(14)20/h5-7,12H,3-4,8-9H2,1-2H3,(H,17,21)/t12-/m0/s1.
What are the key properties of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide?
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide has a molecular weight of 381.41 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide is sourced from PubChem (CID 95859500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).