4-[2-(1-Methyl-piperidin-4-yl)-thiazol-4-yl]-benzoic acid

HCID 11601879

Notes Reactions

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Basic information

CAS: 860344-63-4
Standard SMILES: CN1CCC(c2nc(-c3ccc(C(=O)O)cc3)cs2)CC1
InChIKey: YWFGLSUBMHQMHT-UHFFFAOYSA-N
Molecular formula: C16H18N2O2S
Average molar mass: 302.4 g/mol
Monoisotopic mass: 302.10889899

Names & identifiers

Preferred name: 4-[2-(1-Methyl-piperidin-4-yl)-thiazol-4-yl]-benzoic acid
IUPAC: 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzoic acid

Names & synonyms

4-[2-(1-Methyl-piperidin-4-yl)-thiazol-4-yl]-benzoic acid860344-63-4SCHEMBL1475902DTXSID20469296YWFGLSUBMHQMHT-UHFFFAOYSA-N4-[2-(1-METHYLPIPERIDIN-4-YL)-1,3-THIAZOL-4-YL]BENZOIC ACID

Database identifiers

CAS: 860344-63-4
PubChem CID: 11601879
DTXSID: DTXSID20469296

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 81.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 363

Related reactions

2 records

New reaction record

HRID 606605As productuspto-grants-2011_03

HRID 1149612As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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