(3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one

C18H18F2N4O2S — CID 177070913

IUPAC(3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
SMILESO=C1N[C@H]2[C@H](N3CC(F)(F)C3)CC[C@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C18H18F2N4O2S/c19-18(20)7-23(8-18)10-1-2-11-15(10)21-16(25)24(11)17-22-14-9-5-6-26-12(9)3-4-13(14)27-17/h3-4,10-11,15H,1-2,5-8H2,(H,21,25)/t10-,11-,15+/m1/s1
InChIKeyFRWQFVIZDZOOBB-HFAKWTLXSA-N
MW392.43 g/mol
LogP2.61
Rot. Bonds2

About (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one

(3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one (PubChem CID 177070913) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
PubChem CID177070913
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name(3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
SMILESO=C1N[C@H]2[C@H](N3CC(F)(F)C3)CC[C@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C18H18F2N4O2S/c19-18(20)7-23(8-18)10-1-2-11-15(10)21-16(25)24(11)17-22-14-9-5-6-26-12(9)3-4-13(14)27-17/h3-4,10-11,15H,1-2,5-8H2,(H,21,25)/t10-,11-,15+/m1/s1
InChIKeyFRWQFVIZDZOOBB-HFAKWTLXSA-N
XLogP2.61
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one with MolForge

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Related Compounds

(3aS,6S,6aR)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445503
(3aR,6R,6aS)-6-amino-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445502
(3aS,6S,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445492
(3aR,7R,7aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-7-fluoro-5-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 170032758
5-(azetidin-3-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 170032646
(5S)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4,5-dimethylimidazolidin-2-one
CID 166682478
1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)spiro[3,3a,4,5,7,7a-hexahydroimidazo[4,5-c]pyridine-6,1'-cyclopropane]-2-one
CID 170032658
(3aS,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(oxetan-3-yl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 162761522
(3aS,8aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-methyl-3a,4,6,7,8,8a-hexahydro-3H-imidazo[4,5-c]azepin-2-one
CID 170032351
(3aR,4R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-(dimethylamino)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445465
(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 170519521
(3aR,6S,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 162761451

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one?
The IUPAC name of (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one (CID 177070913) is (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one.
What is the SMILES notation for (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one?
The canonical SMILES for (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one is O=C1N[C@H]2[C@H](N3CC(F)(F)C3)CC[C@H]2N1c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one?
The InChIKey is FRWQFVIZDZOOBB-HFAKWTLXSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c19-18(20)7-23(8-18)10-1-2-11-15(10)21-16(25)24(11)17-22-14-9-5-6-26-12(9)3-4-13(14)27-17/h3-4,10-11,15H,1-2,5-8H2,(H,21,25)/t10-,11-,15+/m1/s1.
What are the key properties of (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one?
(3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one has a molecular weight of 392.43 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one is sourced from PubChem (CID 177070913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).