(5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

C19H16N4O2S — CID 135929811

IUPAC(5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccccc1)Nc1nonc1N2
InChIInChI=1S/C19H16N4O2S/c24-14-10-12(15-7-4-8-26-15)9-13-16(14)17(11-5-2-1-3-6-11)21-19-18(20-13)22-25-23-19/h1-8,12,17H,9-10H2,(H,20,22)(H,21,23)/t12-,17+/m1/s1
InChIKeyALRHUGTWLUJUSP-PXAZEXFGSA-N
MW364.43 g/mol
LogP4.11
Rot. Bonds2

About (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

(5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 135929811) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135929811
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name(5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccccc1)Nc1nonc1N2
InChIInChI=1S/C19H16N4O2S/c24-14-10-12(15-7-4-8-26-15)9-13-16(14)17(11-5-2-1-3-6-11)21-19-18(20-13)22-25-23-19/h1-8,12,17H,9-10H2,(H,20,22)(H,21,23)/t12-,17+/m1/s1
InChIKeyALRHUGTWLUJUSP-PXAZEXFGSA-N
XLogP4.11
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

(5R,8S)-5-(3-hydroxyphenyl)-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929768
(5R,8R)-8-thiophen-2-yl-5-(2,3,4-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929789
(5R,8R)-5-(2,3-dimethoxyphenyl)-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952563
(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
(6R,9S)-6-(4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1094350
(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073846
(5S)-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929762
(5R,8R)-8-(4-chlorophenyl)-5-(4-hydroxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886268
(6S,9R)-9-phenyl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135795067
(5S,8R)-5-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886046

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 135929811) is (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccccc1)Nc1nonc1N2.
What is the InChIKey of (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is ALRHUGTWLUJUSP-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H16N4O2S/c24-14-10-12(15-7-4-8-26-15)9-13-16(14)17(11-5-2-1-3-6-11)21-19-18(20-13)22-25-23-19/h1-8,12,17H,9-10H2,(H,20,22)(H,21,23)/t12-,17+/m1/s1.
What are the key properties of (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
(5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 364.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135929811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).