3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid

C24H24N2O4S — CID 25118115

IUPAC3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESCc1sc([C@H]2CCCCN2C(=O)COc2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H24N2O4S/c1-16-22(17-8-7-9-18(14-17)24(28)29)25-23(31-16)20-12-5-6-13-26(20)21(27)15-30-19-10-3-2-4-11-19/h2-4,7-11,14,20H,5-6,12-13,15H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeyMDIGXDJYDHFNQA-HXUWFJFHSA-N
MW436.53 g/mol
LogP4.95
Rot. Bonds6

About 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid

3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 25118115) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID25118115
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESCc1sc([C@H]2CCCCN2C(=O)COc2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H24N2O4S/c1-16-22(17-8-7-9-18(14-17)24(28)29)25-23(31-16)20-12-5-6-13-26(20)21(27)15-30-19-10-3-2-4-11-19/h2-4,7-11,14,20H,5-6,12-13,15H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeyMDIGXDJYDHFNQA-HXUWFJFHSA-N
XLogP4.95
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid with MolForge

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Related Compounds

4-[8-[[2-Tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765719
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one
CID 661230
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzamide
CID 25117746
3-{4-[(R)-1-(2-phenoxy-acetyl)-piperidin-2-yl]-thiazol-2-yl}-benzoic acid
CID 25117747
4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
6-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
CID 25117749
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25117751
sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
CID 25117752
3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25117753
methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
CID 25118114
methyl 6-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylate
CID 25121630
methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate
CID 25123086

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid (CID 25118115) is 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid is Cc1sc([C@H]2CCCCN2C(=O)COc2ccccc2)nc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is MDIGXDJYDHFNQA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-16-22(17-8-7-9-18(14-17)24(28)29)25-23(31-16)20-12-5-6-13-26(20)21(27)15-30-19-10-3-2-4-11-19/h2-4,7-11,14,20H,5-6,12-13,15H2,1H3,(H,28,29)/t20-/m1/s1.
What are the key properties of 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid?
3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 436.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 25118115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).