tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

C34H40F2N4O3S — CID 167565834

About tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 167565834) has the molecular formula C34H40F2N4O3S and a molecular weight of 622.78 g/mol. Its IUPAC name is tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
• PubChem CID: 167565834
• Molecular Formula: C34H40F2N4O3S
• Molecular Weight: 622.78 g/mol
• Exact Mass: 622.28
• IUPAC Name: tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN4CCC(F)CC4)ccc23)c(F)c1
• InChI: InChI=1S/C34H40F2N4O3S/c1-34(2,3)43-33(42)39-16-6-7-28(39)22-9-11-25(26(36)19-22)27-21-40-29-12-10-23(20-31(29)44-32(40)37-27)30(41)8-4-5-15-38-17-13-24(35)14-18-38/h9-12,19-21,24,28H,4-8,13-18H2,1-3H3/t28-/m1/s1
• InChIKey: SJYYFSGRPIVPQW-MUUNZHRXSA-N
• XLogP: 8.21
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.78
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (CID 167565834) is tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN4CCC(F)CC4)ccc23)c(F)c1.

What is the InChIKey of tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

The InChIKey is SJYYFSGRPIVPQW-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H40F2N4O3S/c1-34(2,3)43-33(42)39-16-6-7-28(39)22-9-11-25(26(36)19-22)27-21-40-29-12-10-23(20-31(29)44-32(40)37-27)30(41)8-4-5-15-38-17-13-24(35)14-18-38/h9-12,19-21,24,28H,4-8,13-18H2,1-3H3/t28-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 622.78 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167565834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).