4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride

C22H23Cl2N3O3S — CID 87251808

IUPAC4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22ClN3O3S.ClH/c23-15-3-1-5-18(13-15)29-17-7-9-22(10-8-17,20(27)28)14-16-4-2-6-19(25-16)26-21-24-11-12-30-21;/h1-6,11-13,17H,7-10,14H2,(H,27,28)(H,24,25,26);1H
InChIKeyHQENAOPPXAWIEA-UHFFFAOYSA-N
MW480.42 g/mol
LogP5.99
Rot. Bonds7

About 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride

4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 87251808) has the molecular formula C22H23Cl2N3O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID87251808
Molecular FormulaC22H23Cl2N3O3S
Molecular Weight480.42 g/mol
Exact Mass479.08
IUPAC Name4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22ClN3O3S.ClH/c23-15-3-1-5-18(13-15)29-17-7-9-22(10-8-17,20(27)28)14-16-4-2-6-19(25-16)26-21-24-11-12-30-21;/h1-6,11-13,17H,7-10,14H2,(H,27,28)(H,24,25,26);1H
InChIKeyHQENAOPPXAWIEA-UHFFFAOYSA-N
XLogP5.99
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 87251808) is 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is HQENAOPPXAWIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S.ClH/c23-15-3-1-5-18(13-15)29-17-7-9-22(10-8-17,20(27)28)14-16-4-2-6-19(25-16)26-21-24-11-12-30-21;/h1-6,11-13,17H,7-10,14H2,(H,27,28)(H,24,25,26);1H.
What are the key properties of 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 480.42 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 87251808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).