[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C21H18F5N3O2S — CID 44628599

About [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 44628599) has the molecular formula C21H18F5N3O2S and a molecular weight of 471.45 g/mol. Its IUPAC name is [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
• PubChem CID: 44628599
• Molecular Formula: C21H18F5N3O2S
• Molecular Weight: 471.45 g/mol
• Exact Mass: 471.10
• IUPAC Name: [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
• SMILES: O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](CNc2nc3ccc(F)cc3s2)C1
• InChI: InChI=1S/C21H18F5N3O2S/c22-13-5-6-15-17(9-13)32-20(28-15)27-10-12-7-8-29(11-12)18(30)14-3-1-2-4-16(14)31-21(25,26)19(23)24/h1-6,9,12,19H,7-8,10-11H2,(H,27,28)/t12-/m0/s1
• InChIKey: OBHYNEMHVQNGNX-LBPRGKRZSA-N
• XLogP: 5.25
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.45
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The IUPAC name of [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 44628599) is [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

What is the SMILES notation for [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The canonical SMILES for [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](CNc2nc3ccc(F)cc3s2)C1.

What is the InChIKey of [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The InChIKey is OBHYNEMHVQNGNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F5N3O2S/c22-13-5-6-15-17(9-13)32-20(28-15)27-10-12-7-8-29(11-12)18(30)14-3-1-2-4-16(14)31-21(25,26)19(23)24/h1-6,9,12,19H,7-8,10-11H2,(H,27,28)/t12-/m0/s1.

What are the key properties of [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 471.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 44628599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).