(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide

C13H20N4O3S — CID 39854859

IUPAC(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1cc(C)nc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C13H20N4O3S/c1-9-7-10(2)15-13(14-9)16-12(18)11-5-4-6-17(8-11)21(3,19)20/h7,11H,4-6,8H2,1-3H3,(H,14,15,16,18)/t11-/m0/s1
InChIKeyQSOZJGAWJKPHJK-NSHDSACASA-N
MW312.40 g/mol
LogP0.70
Rot. Bonds3

About (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 39854859) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID39854859
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1cc(C)nc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C13H20N4O3S/c1-9-7-10(2)15-13(14-9)16-12(18)11-5-4-6-17(8-11)21(3,19)20/h7,11H,4-6,8H2,1-3H3,(H,14,15,16,18)/t11-/m0/s1
InChIKeyQSOZJGAWJKPHJK-NSHDSACASA-N
XLogP0.70
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 25490278
N-(2,5-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 17023400
(3S)-N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258343
methyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 55523071
N-(4-chloro-2,5-dimethoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 6458686
(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 146337072
(3S)-N-(3-fluoro-5-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 52511309
(3S)-N-(3-methylsulfanylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258371
(3S)-N-cyclopentyl-1-methylsulfonylpiperidine-3-carboxamide
CID 6938499
N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55766233
N-[2-(hydroxymethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 61497891
(3S)-1-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 124505189

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide (CID 39854859) is (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide is Cc1cc(C)nc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n1.
What is the InChIKey of (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is QSOZJGAWJKPHJK-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9-7-10(2)15-13(14-9)16-12(18)11-5-4-6-17(8-11)21(3,19)20/h7,11H,4-6,8H2,1-3H3,(H,14,15,16,18)/t11-/m0/s1.
What are the key properties of (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 39854859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).