(2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide

C24H29FN2O2S — CID 7288637

About (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide

(2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 7288637) has the molecular formula C24H29FN2O2S and a molecular weight of 428.57 g/mol. Its IUPAC name is (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 7288637
• Molecular Formula: C24H29FN2O2S
• Molecular Weight: 428.57 g/mol
• Exact Mass: 428.19
• IUPAC Name: (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
• SMILES: CCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(F)cc2)N1C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H29FN2O2S/c1-3-4-5-6-15-26-22(28)21-16-30-24(19-11-13-20(25)14-12-19)27(21)23(29)18-9-7-17(2)8-10-18/h7-14,21,24H,3-6,15-16H2,1-2H3,(H,26,28)/t21-,24-/m0/s1
• InChIKey: BXQMSXISZRVQNC-URXFXBBRSA-N
• XLogP: 5.09
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide (CID 7288637) is (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide is CCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(F)cc2)N1C(=O)c1ccc(C)cc1.

What is the InChIKey of (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is BXQMSXISZRVQNC-URXFXBBRSA-N. The full InChI is InChI=1S/C24H29FN2O2S/c1-3-4-5-6-15-26-22(28)21-16-30-24(19-11-13-20(25)14-12-19)27(21)23(29)18-9-7-17(2)8-10-18/h7-14,21,24H,3-6,15-16H2,1-2H3,(H,26,28)/t21-,24-/m0/s1.

What are the key properties of (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?

(2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 428.57 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 7288637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).