5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid

C29H38ClN5O3S — CID 169321038

About 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid

5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid (PubChem CID 169321038) has the molecular formula C29H38ClN5O3S and a molecular weight of 572.18 g/mol. Its IUPAC name is 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid
• PubChem CID: 169321038
• Molecular Formula: C29H38ClN5O3S
• Molecular Weight: 572.18 g/mol
• Exact Mass: 571.24
• IUPAC Name: 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid
• SMILES: Cc1nc(C2CCC(N3C[C@H](c4cn(CCCCC(=O)O)nn4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)sc1C
• InChI: InChI=1S/C29H38ClN5O3S/c1-19-20(2)39-29(31-19)22-8-12-24(13-9-22)35-17-27(26-16-34(33-32-26)14-4-3-5-28(36)37)38-18-25(35)15-21-6-10-23(30)11-7-21/h6-7,10-11,16,22,24-25,27H,3-5,8-9,12-15,17-18H2,1-2H3,(H,36,37)/t22?,24?,25-,27+/m0/s1
• InChIKey: IHZYBKGWTXCTME-AXASUVPQSA-N
• XLogP: 5.97
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.18
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid?

The IUPAC name of 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid (CID 169321038) is 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid.

What is the SMILES notation for 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid?

The canonical SMILES for 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid is Cc1nc(C2CCC(N3C[C@H](c4cn(CCCCC(=O)O)nn4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)sc1C.

What is the InChIKey of 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid?

The InChIKey is IHZYBKGWTXCTME-AXASUVPQSA-N. The full InChI is InChI=1S/C29H38ClN5O3S/c1-19-20(2)39-29(31-19)22-8-12-24(13-9-22)35-17-27(26-16-34(33-32-26)14-4-3-5-28(36)37)38-18-25(35)15-21-6-10-23(30)11-7-21/h6-7,10-11,16,22,24-25,27H,3-5,8-9,12-15,17-18H2,1-2H3,(H,36,37)/t22?,24?,25-,27+/m0/s1.

What are the key properties of 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid?

5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid has a molecular weight of 572.18 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 169321038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).