4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride

C21H27ClN2O2S — CID 67844060

IUPAC4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(c2nc(-c3ccc(C4CCNCC4)cc3)cs2)CC1
InChIInChI=1S/C21H26N2O2S.ClH/c24-21(25)18-7-5-17(6-8-18)20-23-19(13-26-20)16-3-1-14(2-4-16)15-9-11-22-12-10-15;/h1-4,13,15,17-18,22H,5-12H2,(H,24,25);1H
InChIKeyGQUNOFSOVUTUPQ-UHFFFAOYSA-N
MW406.98 g/mol
LogP5.06
Rot. Bonds4

About 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride

4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 67844060) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID67844060
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(c2nc(-c3ccc(C4CCNCC4)cc3)cs2)CC1
InChIInChI=1S/C21H26N2O2S.ClH/c24-21(25)18-7-5-17(6-8-18)20-23-19(13-26-20)16-3-1-14(2-4-16)15-9-11-22-12-10-15;/h1-4,13,15,17-18,22H,5-12H2,(H,24,25);1H
InChIKeyGQUNOFSOVUTUPQ-UHFFFAOYSA-N
XLogP5.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.98
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride (CID 67844060) is 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCC(c2nc(-c3ccc(C4CCNCC4)cc3)cs2)CC1.
What is the InChIKey of 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is GQUNOFSOVUTUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/c24-21(25)18-7-5-17(6-8-18)20-23-19(13-26-20)16-3-1-14(2-4-16)15-9-11-22-12-10-15;/h1-4,13,15,17-18,22H,5-12H2,(H,24,25);1H.
What are the key properties of 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride?
4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-piperidin-4-ylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 67844060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).