(3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide

C12H19N3O3S2 — CID 126431963

IUPAC(3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)C[C@H]1CCCN(C(=O)NCc2nccs2)C1
InChIInChI=1S/C12H19N3O3S2/c1-20(17,18)9-10-3-2-5-15(8-10)12(16)14-7-11-13-4-6-19-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyTXCVXJNCMSZJGN-JTQLQIEISA-N
MW317.44 g/mol
LogP1.11
Rot. Bonds4

About (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide

(3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide (PubChem CID 126431963) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide
PubChem CID126431963
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name(3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)C[C@H]1CCCN(C(=O)NCc2nccs2)C1
InChIInChI=1S/C12H19N3O3S2/c1-20(17,18)9-10-3-2-5-15(8-10)12(16)14-7-11-13-4-6-19-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyTXCVXJNCMSZJGN-JTQLQIEISA-N
XLogP1.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(morpholin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide
CID 96525579
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570
3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81047677
3-(methylsulfonylmethyl)-N-(2-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 119072082
N-cyclopropyl-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 146083111
(3S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 125145269
4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 146075678
(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 125145592
N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide
CID 138054403
3-methoxy-1-[3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 110256066
4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide
CID 138994396
4-ethyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126930

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide (CID 126431963) is (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide is CS(=O)(=O)C[C@H]1CCCN(C(=O)NCc2nccs2)C1.
What is the InChIKey of (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide?
The InChIKey is TXCVXJNCMSZJGN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-20(17,18)9-10-3-2-5-15(8-10)12(16)14-7-11-13-4-6-19-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide?
(3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide has a molecular weight of 317.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 126431963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).