N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide

C12H16N2O3S — CID 47157029

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H16N2O3S/c1-9-3-2-4-11(14-9)12(15)13-7-10-5-6-18(16,17)8-10/h2-4,10H,5-8H2,1H3,(H,13,15)
InChIKeyWKRIMPCQSZSUAZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.55
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide

N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 47157029) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
PubChem CID47157029
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H16N2O3S/c1-9-3-2-4-11(14-9)12(15)13-7-10-5-6-18(16,17)8-10/h2-4,10H,5-8H2,1H3,(H,13,15)
InChIKeyWKRIMPCQSZSUAZ-UHFFFAOYSA-N
XLogP0.55
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-(pyrrolidin-3-ylmethyl)pyridine-2-carboxamide
CID 80564489
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 94020756
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
N-[(1,1-dioxothiolan-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114040333
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 51128124
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1H-imidazole-2-carboxamide
CID 99960135
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1H-imidazole-2-carboxamide
CID 99960130

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide (CID 47157029) is N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is WKRIMPCQSZSUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9-3-2-4-11(14-9)12(15)13-7-10-5-6-18(16,17)8-10/h2-4,10H,5-8H2,1H3,(H,13,15).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 47157029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).