(2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid

C13H20N2O4S2 — CID 129347615

IUPAC(2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
SMILESCc1ncsc1CCS(=O)(=O)N1CCC[C@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-9-4-3-6-15(12(9)13(16)17)21(18,19)7-5-11-10(2)14-8-20-11/h8-9,12H,3-7H2,1-2H3,(H,16,17)/t9-,12+/m0/s1
InChIKeyVLCQKIJCFGJXSU-JOYOIKCWSA-N
MW332.45 g/mol
LogP1.51
Rot. Bonds5

About (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid

(2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid (PubChem CID 129347615) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
PubChem CID129347615
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name(2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
SMILESCc1ncsc1CCS(=O)(=O)N1CCC[C@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-9-4-3-6-15(12(9)13(16)17)21(18,19)7-5-11-10(2)14-8-20-11/h8-9,12H,3-7H2,1-2H3,(H,16,17)/t9-,12+/m0/s1
InChIKeyVLCQKIJCFGJXSU-JOYOIKCWSA-N
XLogP1.51
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
CID 129347613
7-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072623
1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 167962946
1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid
CID 107070042
3-methyl-1-(methylsulfamoyl)piperidine-2-carboxylic acid
CID 107070134
tert-butyl (2R)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxylate
CID 80710247
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidine-2-carboxylate
CID 55035250
(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid
CID 122104892
1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 104937263
(2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid
CID 122069093
1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 56899647
2-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339519

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid (CID 129347615) is (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid is Cc1ncsc1CCS(=O)(=O)N1CCC[C@H](C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid?
The InChIKey is VLCQKIJCFGJXSU-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9-4-3-6-15(12(9)13(16)17)21(18,19)7-5-11-10(2)14-8-20-11/h8-9,12H,3-7H2,1-2H3,(H,16,17)/t9-,12+/m0/s1.
What are the key properties of (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid?
(2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129347615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).