3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone

C16H19N3O2S — CID 56819945

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone
SMILESCSc1nc(C(=O)N2CCOC3CCCC32)c2ccccn12
InChIInChI=1S/C16H19N3O2S/c1-22-16-17-14(12-5-2-3-8-19(12)16)15(20)18-9-10-21-13-7-4-6-11(13)18/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3
InChIKeyVBXFJWHECVVJOX-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.45
Rot. Bonds2

About 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone (PubChem CID 56819945) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone
PubChem CID56819945
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone
SMILESCSc1nc(C(=O)N2CCOC3CCCC32)c2ccccn12
InChIInChI=1S/C16H19N3O2S/c1-22-16-17-14(12-5-2-3-8-19(12)16)15(20)18-9-10-21-13-7-4-6-11(13)18/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3
InChIKeyVBXFJWHECVVJOX-UHFFFAOYSA-N
XLogP2.45
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone (CID 56819945) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone is CSc1nc(C(=O)N2CCOC3CCCC32)c2ccccn12.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone?
The InChIKey is VBXFJWHECVVJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-22-16-17-14(12-5-2-3-8-19(12)16)15(20)18-9-10-21-13-7-4-6-11(13)18/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3.
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone has a molecular weight of 317.41 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone is sourced from PubChem (CID 56819945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).