(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

C17H20N4O2S — CID 170032351

IUPAC(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
SMILESCN1CCC[C@@H]2[C@H](C1)NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C17H20N4O2S/c1-20-7-2-3-12-11(9-20)18-16(22)21(12)17-19-15-10-6-8-23-13(10)4-5-14(15)24-17/h4-5,11-12H,2-3,6-9H2,1H3,(H,18,22)/t11-,12+/m0/s1
InChIKeyNWPYJXMADKMROF-NWDGAFQWSA-N
MW344.44 g/mol
LogP2.22
Rot. Bonds1

About (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

(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 (PubChem CID 170032351) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170032351
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(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
SMILESCN1CCC[C@@H]2[C@H](C1)NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C17H20N4O2S/c1-20-7-2-3-12-11(9-20)18-16(22)21(12)17-19-15-10-6-8-23-13(10)4-5-14(15)24-17/h4-5,11-12H,2-3,6-9H2,1H3,(H,18,22)/t11-,12+/m0/s1
InChIKeyNWPYJXMADKMROF-NWDGAFQWSA-N
XLogP2.22
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

tert-butyl (3aS,8aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-3a,4,6,7,8,8a-hexahydro-3H-imidazo[4,5-c]azepine-5-carboxylate
CID 170030685
(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
(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
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
(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,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
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
(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
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
(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
2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile
CID 177070937

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC[C@@H]2[C@H](C1)NC(=O)N2c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of (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?
The InChIKey is NWPYJXMADKMROF-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-20-7-2-3-12-11(9-20)18-16(22)21(12)17-19-15-10-6-8-23-13(10)4-5-14(15)24-17/h4-5,11-12H,2-3,6-9H2,1H3,(H,18,22)/t11-,12+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.44 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170032351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).