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

C22H22Cl3N3O3S — CID 87251834

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

4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 87251834) has the molecular formula C22H22Cl3N3O3S and a molecular weight of 514.86 g/mol. Its IUPAC name is 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 87251834
• Molecular Formula: C22H22Cl3N3O3S
• Molecular Weight: 514.86 g/mol
• Exact Mass: 513.04
• IUPAC Name: 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2Cl)CC1
• InChI: InChI=1S/C22H21Cl2N3O3S.ClH/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21;/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27);1H
• InChIKey: UQAYCQZTBZXDHR-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.86
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 87251834) is 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 4-(2,3-dichlorophenoxy)-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)c2Cl)CC1.

What is the InChIKey of 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is UQAYCQZTBZXDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S.ClH/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21;/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27);1H.

What are the key properties of 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 514.86 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 87251834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).