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

C19H24N2O2S — CID 136551427

IUPAC2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCCc1csc(CC2CCN(Cc3ccccc3C(=O)O)CC2)n1
InChIInChI=1S/C19H24N2O2S/c1-2-16-13-24-18(20-16)11-14-7-9-21(10-8-14)12-15-5-3-4-6-17(15)19(22)23/h3-6,13-14H,2,7-12H2,1H3,(H,22,23)
InChIKeyGIMPDQYHWKVAPE-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.86
Rot. Bonds6

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

2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 136551427) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID136551427
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCCc1csc(CC2CCN(Cc3ccccc3C(=O)O)CC2)n1
InChIInChI=1S/C19H24N2O2S/c1-2-16-13-24-18(20-16)11-14-7-9-21(10-8-14)12-15-5-3-4-6-17(15)19(22)23/h3-6,13-14H,2,7-12H2,1H3,(H,22,23)
InChIKeyGIMPDQYHWKVAPE-UHFFFAOYSA-N
XLogP3.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 654980
4-(4-phenyl-1,3-thiazol-2-yl)benzoic Acid
CID 1483684
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic Acid
CID 2353244
2-(2-Phenyl-1,3-thiazol-4-yl)benzoic acid
CID 2766882
4-(2-Methyl-thiazol-4-yl)-benzoic acid hydrobromide
CID 6603383
2-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 153365674
Benzoic acid, 4-methyl-3-(4-methyl-2-thiazolyl)-
CID 215198
methyl 2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidine-1-carbonyl]benzoate
CID 117857765
2-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 12384552
4-(4-Methyl-1,3-thiazol-2-yl)benzoic acid
CID 28343040
2-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 84589019
2-[2-(4-Methylphenyl)-1,3-thiazol-4-yl]benzoic acid
CID 33780726

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid (CID 136551427) is 2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid is CCc1csc(CC2CCN(Cc3ccccc3C(=O)O)CC2)n1.
What is the InChIKey of 2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is GIMPDQYHWKVAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-2-16-13-24-18(20-16)11-14-7-9-21(10-8-14)12-15-5-3-4-6-17(15)19(22)23/h3-6,13-14H,2,7-12H2,1H3,(H,22,23).
What are the key properties of 2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid?
2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 344.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136551427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).