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

C33H32F6N6O2S2 — CID 158187288

IUPAC[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine
SMILESFc1ccc2nc(NC[C@@H]3CCNC3)sc2c1.O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](CNc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C21H18F5N3O2S.C12H14FN3S/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;13-9-1-2-10-11(5-9)17-12(16-10)15-7-8-3-4-14-6-8/h1-6,9,12,19H,7-8,10-11H2,(H,27,28);1-2,5,8,14H,3-4,6-7H2,(H,15,16)/t12-;8-/m01/s1
InChIKeyFZHKHFOPVKKMMD-UVVZCBAASA-N
MW722.78 g/mol
LogP7.70
Rot. Bonds10

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

[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 158187288) has the molecular formula C33H32F6N6O2S2 and a molecular weight of 722.78 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;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine.

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;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID158187288
Molecular FormulaC33H32F6N6O2S2
Molecular Weight722.78 g/mol
Exact Mass722.19
IUPAC Name[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine
SMILESFc1ccc2nc(NC[C@@H]3CCNC3)sc2c1.O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](CNc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C21H18F5N3O2S.C12H14FN3S/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;13-9-1-2-10-11(5-9)17-12(16-10)15-7-8-3-4-14-6-8/h1-6,9,12,19H,7-8,10-11H2,(H,27,28);1-2,5,8,14H,3-4,6-7H2,(H,15,16)/t12-;8-/m01/s1
InChIKeyFZHKHFOPVKKMMD-UVVZCBAASA-N
XLogP7.70
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.78
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 44628599
2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 158145698
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 42641277
[3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone
CID 87267076
(2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone
CID 44628682
[(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 141253333
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67043022
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
CID 87662174
[3-[(6,7-difluoroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 74829936
[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 74834753
(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 42641272
[3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 74834650

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;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine?
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;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine (CID 158187288) is [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine.
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;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine?
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;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine is Fc1ccc2nc(NC[C@@H]3CCNC3)sc2c1.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;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is FZHKHFOPVKKMMD-UVVZCBAASA-N. The full InChI is InChI=1S/C21H18F5N3O2S.C12H14FN3S/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;13-9-1-2-10-11(5-9)17-12(16-10)15-7-8-3-4-14-6-8/h1-6,9,12,19H,7-8,10-11H2,(H,27,28);1-2,5,8,14H,3-4,6-7H2,(H,15,16)/t12-;8-/m01/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;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine?
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 722.78 g/mol, XLogP of 7.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 158187288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).