(2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide

C13H22N4O3S — CID 31849994

IUPAC(2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O
InChIInChI=1S/C13H22N4O3S/c1-15(9-11-8-14-16(2)10-11)13(18)12-6-4-5-7-17(12)21(3,19)20/h8,10,12H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyWGVDMOTVNOGIBQ-LBPRGKRZSA-N
MW314.41 g/mol
LogP0.19
Rot. Bonds4

About (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide

(2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide (PubChem CID 31849994) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide
PubChem CID31849994
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O
InChIInChI=1S/C13H22N4O3S/c1-15(9-11-8-14-16(2)10-11)13(18)12-6-4-5-7-17(12)21(3,19)20/h8,10,12H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyWGVDMOTVNOGIBQ-LBPRGKRZSA-N
XLogP0.19
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide (CID 31849994) is (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide is CN(Cc1cnn(C)c1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O.
What is the InChIKey of (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide?
The InChIKey is WGVDMOTVNOGIBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-15(9-11-8-14-16(2)10-11)13(18)12-6-4-5-7-17(12)21(3,19)20/h8,10,12H,4-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide?
(2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 31849994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).