(3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C17H17F3N4O2S — CID 162761487

IUPAC(3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESO=C1N[C@H]2CCN(CC(F)(F)F)C[C@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)8-23-5-3-10-11(7-23)24(15(25)21-10)16-22-14-9-4-6-26-12(9)1-2-13(14)27-16/h1-2,10-11H,3-8H2,(H,21,25)/t10-,11+/m0/s1
InChIKeyVGSUKLGLTQHGIQ-WDEREUQCSA-N
MW398.41 g/mol
LogP2.77
Rot. Bonds2

About (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 162761487) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID162761487
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name(3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESO=C1N[C@H]2CCN(CC(F)(F)F)C[C@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)8-23-5-3-10-11(7-23)24(15(25)21-10)16-22-14-9-4-6-26-12(9)1-2-13(14)27-16/h1-2,10-11H,3-8H2,(H,21,25)/t10-,11+/m0/s1
InChIKeyVGSUKLGLTQHGIQ-WDEREUQCSA-N
XLogP2.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 162761487) is (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is O=C1N[C@H]2CCN(CC(F)(F)F)C[C@H]2N1c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is VGSUKLGLTQHGIQ-WDEREUQCSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c18-17(19,20)8-23-5-3-10-11(7-23)24(15(25)21-10)16-22-14-9-4-6-26-12(9)1-2-13(14)27-16/h1-2,10-11H,3-8H2,(H,21,25)/t10-,11+/m0/s1.
What are the key properties of (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 398.41 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(2,2,2-trifluoroethyl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 162761487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).