N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

C12H14ClN3O4S — CID 108520426

IUPACN-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)Nc1cccnc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClN3O4S/c1-16(8-4-6-21(19,20)7-8)12(18)11(17)15-9-3-2-5-14-10(9)13/h2-3,5,8H,4,6-7H2,1H3,(H,15,17)
InChIKeyUOKGGHVEHPYECQ-UHFFFAOYSA-N
MW331.78 g/mol
LogP0.32
Rot. Bonds2

About N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (PubChem CID 108520426) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
PubChem CID108520426
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC NameN-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)Nc1cccnc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClN3O4S/c1-16(8-4-6-21(19,20)7-8)12(18)11(17)15-9-3-2-5-14-10(9)13/h2-3,5,8H,4,6-7H2,1H3,(H,15,17)
InChIKeyUOKGGHVEHPYECQ-UHFFFAOYSA-N
XLogP0.32
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 4605115
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea
CID 108989443
N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108985725
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978101
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-quinolin-8-ylpyrazine-2-carboxamide
CID 109285441
2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173427
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527056

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (CID 108520426) is N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is CN(C(=O)C(=O)Nc1cccnc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The InChIKey is UOKGGHVEHPYECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S/c1-16(8-4-6-21(19,20)7-8)12(18)11(17)15-9-3-2-5-14-10(9)13/h2-3,5,8H,4,6-7H2,1H3,(H,15,17).
What are the key properties of N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide has a molecular weight of 331.78 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is sourced from PubChem (CID 108520426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).