propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate

C24H27ClFN3O4S — CID 3864918

About propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate

propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 3864918) has the molecular formula C24H27ClFN3O4S and a molecular weight of 508.02 g/mol. Its IUPAC name is propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 3864918
• Molecular Formula: C24H27ClFN3O4S
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.14
• IUPAC Name: propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)OC(=O)C1CCCN1C(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
• InChI: InChI=1S/C24H27ClFN3O4S/c1-14(2)33-24(32)19-7-4-10-29(19)22(30)18-13-34-21(27-18)15-8-11-28(12-9-15)23(31)20-16(25)5-3-6-17(20)26/h3,5-6,13-15,19H,4,7-12H2,1-2H3
• InChIKey: QBLWYEJZZHRNJC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 3864918) is propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate is CC(C)OC(=O)C1CCCN1C(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1.

What is the InChIKey of propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is QBLWYEJZZHRNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O4S/c1-14(2)33-24(32)19-7-4-10-29(19)22(30)18-13-34-21(27-18)15-8-11-28(12-9-15)23(31)20-16(25)5-3-6-17(20)26/h3,5-6,13-15,19H,4,7-12H2,1-2H3.

What are the key properties of propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?

propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 508.02 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3864918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).