4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid

C16H18N2O2S — CID 175978484

IUPAC4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid
SMILESCc1nc(C2CCNC(c3ccc(C(=O)O)cc3)C2)cs1
InChIInChI=1S/C16H18N2O2S/c1-10-18-15(9-21-10)13-6-7-17-14(8-13)11-2-4-12(5-3-11)16(19)20/h2-5,9,13-14,17H,6-8H2,1H3,(H,19,20)
InChIKeyWAETWESWXMVCER-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.36
Rot. Bonds3

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

4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid (PubChem CID 175978484) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid
PubChem CID175978484
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid
SMILESCc1nc(C2CCNC(c3ccc(C(=O)O)cc3)C2)cs1
InChIInChI=1S/C16H18N2O2S/c1-10-18-15(9-21-10)13-6-7-17-14(8-13)11-2-4-12(5-3-11)16(19)20/h2-5,9,13-14,17H,6-8H2,1H3,(H,19,20)
InChIKeyWAETWESWXMVCER-UHFFFAOYSA-N
XLogP3.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid
CID 175978547
methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate
CID 170632746
4-[[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]methyl]benzoic acid
CID 122032054
4-morpholin-3-ylbenzoic acid
CID 83439810
3-(2-methyl-1,3-thiazol-4-yl)thiomorpholine
CID 82397404
4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 138391850
methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate
CID 170632848
(3S)-3-(2-methyl-1,3-thiazol-4-yl)morpholine
CID 96626970
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
1-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 115615942

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid (CID 175978484) is 4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid is Cc1nc(C2CCNC(c3ccc(C(=O)O)cc3)C2)cs1.
What is the InChIKey of 4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid?
The InChIKey is WAETWESWXMVCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-18-15(9-21-10)13-6-7-17-14(8-13)11-2-4-12(5-3-11)16(19)20/h2-5,9,13-14,17H,6-8H2,1H3,(H,19,20).
What are the key properties of 4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid?
4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 175978484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).