propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

C24H29F3N4O2S — CID 175336911

About propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (PubChem CID 175336911) has the molecular formula C24H29F3N4O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
• PubChem CID: 175336911
• Molecular Formula: C24H29F3N4O2S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.20
• IUPAC Name: propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
• SMILES: Cc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCN(C(F)C(F)F)CC1
• InChI: InChI=1S/C24H29F3N4O2S/c1-14(2)33-24(32)19-10-18-9-17(20-11-28-13-34-20)12-31(18)21(15(19)3)16(4)29-5-7-30(8-6-29)23(27)22(25)26/h9-14,16,22-23H,5-8H2,1-4H3
• InChIKey: WJLLXMSODQZRDG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 50.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?

The IUPAC name of propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (CID 175336911) is propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.

What is the SMILES notation for propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?

The canonical SMILES for propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is Cc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCN(C(F)C(F)F)CC1.

What is the InChIKey of propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?

The InChIKey is WJLLXMSODQZRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2S/c1-14(2)33-24(32)19-10-18-9-17(20-11-28-13-34-20)12-31(18)21(15(19)3)16(4)29-5-7-30(8-6-29)23(27)22(25)26/h9-14,16,22-23H,5-8H2,1-4H3.

What are the key properties of propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?

propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate has a molecular weight of 494.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 175336911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).