(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

C15H16N4O2S — CID 167445502

IUPAC(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
SMILESN[C@@H]1CC[C@@H]2[C@H]1NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C15H16N4O2S/c16-8-1-2-9-13(8)17-14(20)19(9)15-18-12-7-5-6-21-10(7)3-4-11(12)22-15/h3-4,8-9,13H,1-2,5-6,16H2,(H,17,20)/t8-,9-,13+/m1/s1
InChIKeyUVTSDKZJSFAPSV-KKFJDGPESA-N
MW316.39 g/mol
LogP1.62
Rot. Bonds1

About (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

(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 (PubChem CID 167445502) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167445502
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name(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
SMILESN[C@@H]1CC[C@@H]2[C@H]1NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C15H16N4O2S/c16-8-1-2-9-13(8)17-14(20)19(9)15-18-12-7-5-6-21-10(7)3-4-11(12)22-15/h3-4,8-9,13H,1-2,5-6,16H2,(H,17,20)/t8-,9-,13+/m1/s1
InChIKeyUVTSDKZJSFAPSV-KKFJDGPESA-N
XLogP1.62
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,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
(5S)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4,5-dimethylimidazolidin-2-one
CID 166682478
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
(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
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
(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
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 170379728
(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-amino-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-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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H]1CC[C@@H]2[C@H]1NC(=O)N2c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of (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?
The InChIKey is UVTSDKZJSFAPSV-KKFJDGPESA-N. The full InChI is InChI=1S/C15H16N4O2S/c16-8-1-2-9-13(8)17-14(20)19(9)15-18-12-7-5-6-21-10(7)3-4-11(12)22-15/h3-4,8-9,13H,1-2,5-6,16H2,(H,17,20)/t8-,9-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.39 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167445502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).