2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid

C16H19N3O2S — CID 164641082

IUPAC2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1csc([C@H]2CCCN(Cc3ncccc3C(=O)O)C2)n1
InChIInChI=1S/C16H19N3O2S/c1-11-10-22-15(18-11)12-4-3-7-19(8-12)9-14-13(16(20)21)5-2-6-17-14/h2,5-6,10,12H,3-4,7-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyGGSSCTCANQJESE-LBPRGKRZSA-N
MW317.41 g/mol
LogP2.92
Rot. Bonds4

About 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid

2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 164641082) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID164641082
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1csc([C@H]2CCCN(Cc3ncccc3C(=O)O)C2)n1
InChIInChI=1S/C16H19N3O2S/c1-11-10-22-15(18-11)12-4-3-7-19(8-12)9-14-13(16(20)21)5-2-6-17-14/h2,5-6,10,12H,3-4,7-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyGGSSCTCANQJESE-LBPRGKRZSA-N
XLogP2.92
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Pyridyl)-4-methylthiazole-5-carboxylic acid
CID 214841
2-(4-Pyridyl)-4-methylthiazole-5-carboxylic acid
CID 1483713
2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
4-Methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 2763489
2-({2-[Methyl(phenyl)amino]-2-oxoethyl}thio)nicotinic acid
CID 3238976
2-{[1-(Pyrrolidin-1-ylcarbonyl)propyl]thio}nicotinic acid
CID 3242462
2-(1,3-Thiazol-4-yl)pyridine-4-carboxylic acid
CID 96617507
3-(1,3-Thiazol-4-ylmethylamino)pyridine-4-carboxylic acid
CID 114288702
2-([1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]thio)nicotinic acid
CID 2986258
2-[(2,5-Dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 2879378
2-((1-Benzyl-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 2879387

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 164641082) is 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid is Cc1csc([C@H]2CCCN(Cc3ncccc3C(=O)O)C2)n1.
What is the InChIKey of 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is GGSSCTCANQJESE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-10-22-15(18-11)12-4-3-7-19(8-12)9-14-13(16(20)21)5-2-6-17-14/h2,5-6,10,12H,3-4,7-9H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 164641082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).