(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

C18H20N4O3S — CID 162761522

IUPAC(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
SMILESO=C1N[C@H]2CCN(C3COC3)C[C@@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C18H20N4O3S/c23-17-19-12-3-5-21(10-8-24-9-10)7-13(12)22(17)18-20-16-11-4-6-25-14(11)1-2-15(16)26-18/h1-2,10,12-13H,3-9H2,(H,19,23)/t12-,13-/m0/s1
InChIKeyBMPIEALYEWVMLD-STQMWFEESA-N
MW372.45 g/mol
LogP1.60
Rot. Bonds2

About (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

(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 (PubChem CID 162761522) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162761522
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name(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
SMILESO=C1N[C@H]2CCN(C3COC3)C[C@@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C18H20N4O3S/c23-17-19-12-3-5-21(10-8-24-9-10)7-13(12)22(17)18-20-16-11-4-6-25-14(11)1-2-15(16)26-18/h1-2,10,12-13H,3-9H2,(H,19,23)/t12-,13-/m0/s1
InChIKeyBMPIEALYEWVMLD-STQMWFEESA-N
XLogP1.60
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@H]2CCN(C3COC3)C[C@@H]2N1c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of (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?
The InChIKey is BMPIEALYEWVMLD-STQMWFEESA-N. The full InChI is InChI=1S/C18H20N4O3S/c23-17-19-12-3-5-21(10-8-24-9-10)7-13(12)22(17)18-20-16-11-4-6-25-14(11)1-2-15(16)26-18/h1-2,10,12-13H,3-9H2,(H,19,23)/t12-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.45 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162761522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).