2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C12H18N2O2S — CID 91811972

IUPAC2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCCC(c2nc(C)c(C(=O)O)s2)C1
InChIInChI=1S/C12H18N2O2S/c1-3-14-6-4-5-9(7-14)11-13-8(2)10(17-11)12(15)16/h9H,3-7H2,1-2H3,(H,15,16)
InChIKeyYKXUDETXOWIYJU-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.35
Rot. Bonds3

About 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 91811972) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID91811972
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCCC(c2nc(C)c(C(=O)O)s2)C1
InChIInChI=1S/C12H18N2O2S/c1-3-14-6-4-5-9(7-14)11-13-8(2)10(17-11)12(15)16/h9H,3-7H2,1-2H3,(H,15,16)
InChIKeyYKXUDETXOWIYJU-UHFFFAOYSA-N
XLogP2.35
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64982497
2-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]acetic acid
CID 119135139
2-(4-ethylcyclohexyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65394954
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39403538
4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid
CID 121199781
2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
CID 164641454
3-[2-(1-ethylpiperidin-3-yl)-1,3-thiazol-5-yl]propanoic acid
CID 115090461
(2-cyclopentyl-4-methyl-1,3-thiazol-5-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 111470063
4-methyl-2-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 80620012
4-methyl-2-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 176654966
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 79077578
[1-(2,2-difluoroethyl)azetidin-3-yl]-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 138036814

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 91811972) is 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is CCN1CCCC(c2nc(C)c(C(=O)O)s2)C1.
What is the InChIKey of 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YKXUDETXOWIYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-14-6-4-5-9(7-14)11-13-8(2)10(17-11)12(15)16/h9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 91811972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).