2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid

C14H22N2O2S — CID 142706070

IUPAC2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCCN1CCC(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C14H22N2O2S/c1-2-3-4-7-16-8-5-11(6-9-16)13-15-12(10-19-13)14(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyPJSCQBZTEUHUGI-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.21
Rot. Bonds6

About 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid

2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 142706070) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID142706070
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCCN1CCC(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C14H22N2O2S/c1-2-3-4-7-16-8-5-11(6-9-16)13-15-12(10-19-13)14(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyPJSCQBZTEUHUGI-UHFFFAOYSA-N
XLogP3.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-methoxy-2-phenylphenyl)-2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209312
4-(4-acetyl-1,3-thiazol-2-yl)-N-pentylpiperidine-1-carbothioamide
CID 89200256
N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209180
2-(1-hexylpiperidin-4-yl)-4-(1,1,3,3-tetramethyl-2H-inden-5-yl)-1,3-thiazole
CID 143916769
2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid
CID 65401658
2-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 126833573
2-(aminomethyl)-N-(1-butylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 66377431
4-butyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 70641697
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
N-(2-tert-butylphenyl)-2-(1-pent-4-enylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209177
2-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 116889343
2-[1-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 166267754

Frequently Asked Questions

What is the IUPAC name of 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid (CID 142706070) is 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid is CCCCCN1CCC(c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is PJSCQBZTEUHUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-2-3-4-7-16-8-5-11(6-9-16)13-15-12(10-19-13)14(17)18/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid?
2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 142706070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).