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

C24H25ClN2O3S — CID 11510847

IUPAC3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1COC[C@@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C24H25ClN2O3S/c1-16-22(31-23(26-16)18-7-9-20(25)10-8-18)15-30-14-17-4-3-11-27(13-17)21-6-2-5-19(12-21)24(28)29/h2,5-10,12,17H,3-4,11,13-15H2,1H3,(H,28,29)/t17-/m1/s1
InChIKeyFIKVNNABNKYBCE-QGZVFWFLSA-N
MW457.00 g/mol
LogP5.90
Rot. Bonds7

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

3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid (PubChem CID 11510847) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid
PubChem CID11510847
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC Name3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1COC[C@@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C24H25ClN2O3S/c1-16-22(31-23(26-16)18-7-9-20(25)10-8-18)15-30-14-17-4-3-11-27(13-17)21-6-2-5-19(12-21)24(28)29/h2,5-10,12,17H,3-4,11,13-15H2,1H3,(H,28,29)/t17-/m1/s1
InChIKeyFIKVNNABNKYBCE-QGZVFWFLSA-N
XLogP5.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate
CID 58992616
methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate
CID 58992711
N-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-1-(2-methylphenyl)piperidine-3-carboxamide
CID 143296109
2-[2-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylcarbamoyl]piperidin-1-yl]phenyl]acetic acid
CID 141156821
methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 58992629
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 26721708
methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate
CID 58992588
4-[[1-(4-chlorophenyl)piperidin-3-yl]methoxy]benzoic acid
CID 11725139
[3-(ethoxymethyl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 110416469
3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid
CID 142654242
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl formate
CID 90369311
2-(4-chlorophenyl)-5-ethyl-4-methyl-1,3-thiazole
CID 58936530

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid (CID 11510847) is 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1COC[C@@H]1CCCN(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid?
The InChIKey is FIKVNNABNKYBCE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-16-22(31-23(26-16)18-7-9-20(25)10-8-18)15-30-14-17-4-3-11-27(13-17)21-6-2-5-19(12-21)24(28)29/h2,5-10,12,17H,3-4,11,13-15H2,1H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid?
3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid has a molecular weight of 457.00 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxymethyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 11510847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).