(4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C15H18N4O2S — CID 124775386

IUPAC(4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(Cc2noc(-c3ccsc3)n2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C15H18N4O2S/c20-14-8-19(12-4-2-1-3-11(12)16-14)7-13-17-15(21-18-13)10-5-6-22-9-10/h5-6,9,11-12H,1-4,7-8H2,(H,16,20)/t11-,12-/m1/s1
InChIKeyRDGCDRVPNKBGMW-VXGBXAGGSA-N
MW318.40 g/mol
LogP2.04
Rot. Bonds3

About (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 124775386) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID124775386
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(Cc2noc(-c3ccsc3)n2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C15H18N4O2S/c20-14-8-19(12-4-2-1-3-11(12)16-14)7-13-17-15(21-18-13)10-5-6-22-9-10/h5-6,9,11-12H,1-4,7-8H2,(H,16,20)/t11-,12-/m1/s1
InChIKeyRDGCDRVPNKBGMW-VXGBXAGGSA-N
XLogP2.04
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 124775386) is (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(Cc2noc(-c3ccsc3)n2)[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is RDGCDRVPNKBGMW-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H18N4O2S/c20-14-8-19(12-4-2-1-3-11(12)16-14)7-13-17-15(21-18-13)10-5-6-22-9-10/h5-6,9,11-12H,1-4,7-8H2,(H,16,20)/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 318.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 124775386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).