4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid

C16H18ClN3O2S — CID 164879152

IUPAC4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid
SMILESCc1nsc(C)c1N1CCN(c2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C16H18ClN3O2S/c1-10-15(11(2)23-18-10)20-7-5-19(6-8-20)14-9-12(16(21)22)3-4-13(14)17/h3-4,9H,5-8H2,1-2H3,(H,21,22)
InChIKeyADFOXFGUPMREDI-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.44
Rot. Bonds3

About 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid

4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid (PubChem CID 164879152) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid
PubChem CID164879152
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid
SMILESCc1nsc(C)c1N1CCN(c2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C16H18ClN3O2S/c1-10-15(11(2)23-18-10)20-7-5-19(6-8-20)14-9-12(16(21)22)3-4-13(14)17/h3-4,9H,5-8H2,1-2H3,(H,21,22)
InChIKeyADFOXFGUPMREDI-UHFFFAOYSA-N
XLogP3.44
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
CID 164879214
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluoro-N'-hydrazinylbenzenecarboximidamide
CID 164879176
4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid
CID 84699686
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane
CID 176573365
(4-chloro-3-pyrrolidin-1-ylphenyl)-(4-methylphenyl)methanone
CID 168515724
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-methyl-1,2-benzothiazole-5-carboxylic acid
CID 15054423

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid (CID 164879152) is 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid is Cc1nsc(C)c1N1CCN(c2cc(C(=O)O)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid?
The InChIKey is ADFOXFGUPMREDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-10-15(11(2)23-18-10)20-7-5-19(6-8-20)14-9-12(16(21)22)3-4-13(14)17/h3-4,9H,5-8H2,1-2H3,(H,21,22).
What are the key properties of 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid?
4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid has a molecular weight of 351.86 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 164879152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).