3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride

C24H33ClN2O3S — CID 68647790

About 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride

3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride (PubChem CID 68647790) has the molecular formula C24H33ClN2O3S and a molecular weight of 465.06 g/mol. Its IUPAC name is 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
• PubChem CID: 68647790
• Molecular Formula: C24H33ClN2O3S
• Molecular Weight: 465.06 g/mol
• Exact Mass: 464.19
• IUPAC Name: 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
• SMILES: CC1CCC(Oc2ccc(-c3csc(N(CCC(=O)O)C4CCCC4)n3)cc2)CC1.Cl
• InChI: InChI=1S/C24H32N2O3S.ClH/c1-17-6-10-20(11-7-17)29-21-12-8-18(9-13-21)22-16-30-24(25-22)26(15-14-23(27)28)19-4-2-3-5-19;/h8-9,12-13,16-17,19-20H,2-7,10-11,14-15H2,1H3,(H,27,28);1H
• InChIKey: NXCYJVOVTZIYJA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.06
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride?

The IUPAC name of 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride (CID 68647790) is 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride is CC1CCC(Oc2ccc(-c3csc(N(CCC(=O)O)C4CCCC4)n3)cc2)CC1.Cl.

What is the InChIKey of 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride?

The InChIKey is NXCYJVOVTZIYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S.ClH/c1-17-6-10-20(11-7-17)29-21-12-8-18(9-13-21)22-16-30-24(25-22)26(15-14-23(27)28)19-4-2-3-5-19;/h8-9,12-13,16-17,19-20H,2-7,10-11,14-15H2,1H3,(H,27,28);1H.

What are the key properties of 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride?

3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride has a molecular weight of 465.06 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 68647790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).