tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

C34H41F2N5O4S — CID 170717120

About tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 170717120) has the molecular formula C34H41F2N5O4S and a molecular weight of 653.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
• PubChem CID: 170717120
• Molecular Formula: C34H41F2N5O4S
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.28
• IUPAC Name: tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
• SMILES: COc1cc2c(cc1C(=O)NCCCN1CCC(F)CC1)sc1nc(-c3ccc([C@@H]4CCCN4C(=O)OC(C)(C)C)cc3F)cn12
• InChI: InChI=1S/C34H41F2N5O4S/c1-34(2,3)45-33(43)40-14-5-7-27(40)21-8-9-23(25(36)17-21)26-20-41-28-19-29(44-4)24(18-30(28)46-32(41)38-26)31(42)37-12-6-13-39-15-10-22(35)11-16-39/h8-9,17-20,22,27H,5-7,10-16H2,1-4H3,(H,37,42)/t27-/m0/s1
• InChIKey: FQNKNPIELGZPGU-MHZLTWQESA-N
• XLogP: 6.99
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	6.99
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 tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (CID 170717120) is tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is COc1cc2c(cc1C(=O)NCCCN1CCC(F)CC1)sc1nc(-c3ccc([C@@H]4CCCN4C(=O)OC(C)(C)C)cc3F)cn12.

What is the InChIKey of tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

The InChIKey is FQNKNPIELGZPGU-MHZLTWQESA-N. The full InChI is InChI=1S/C34H41F2N5O4S/c1-34(2,3)45-33(43)40-14-5-7-27(40)21-8-9-23(25(36)17-21)26-20-41-28-19-29(44-4)24(18-30(28)46-32(41)38-26)31(42)37-12-6-13-39-15-10-22(35)11-16-39/h8-9,17-20,22,27H,5-7,10-16H2,1-4H3,(H,37,42)/t27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 653.80 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170717120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).