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

C23H23ClN2O3S — CID 11539510

IUPAC3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1COC1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H23ClN2O3S/c1-15-21(30-22(25-15)16-7-9-18(24)10-8-16)14-29-20-6-3-11-26(13-20)19-5-2-4-17(12-19)23(27)28/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,27,28)
InChIKeyPOVWNJCKOJFNDM-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.66
Rot. Bonds6

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

3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid (PubChem CID 11539510) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid
PubChem CID11539510
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1COC1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H23ClN2O3S/c1-15-21(30-22(25-15)16-7-9-18(24)10-8-16)14-29-20-6-3-11-26(13-20)19-5-2-4-17(12-19)23(27)28/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,27,28)
InChIKeyPOVWNJCKOJFNDM-UHFFFAOYSA-N
XLogP5.66
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid (CID 11539510) is 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1COC1CCCN(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid?
The InChIKey is POVWNJCKOJFNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-15-21(30-22(25-15)16-7-9-18(24)10-8-16)14-29-20-6-3-11-26(13-20)19-5-2-4-17(12-19)23(27)28/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,27,28).
What are the key properties of 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid?
3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid has a molecular weight of 442.97 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 11539510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).