7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C15H19N3O2S — CID 107031946

IUPAC7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C(C(S)Cc1ccccc1)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C15H19N3O2S/c19-14(13(21)8-11-4-2-1-3-5-11)17-6-7-18-12(10-17)9-16-15(18)20/h1-5,12-13,21H,6-10H2,(H,16,20)
InChIKeyWYRSSBAVEAAVFN-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.76
Rot. Bonds3

About 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 107031946) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID107031946
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C(C(S)Cc1ccccc1)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C15H19N3O2S/c19-14(13(21)8-11-4-2-1-3-5-11)17-6-7-18-12(10-17)9-16-15(18)20/h1-5,12-13,21H,6-10H2,(H,16,20)
InChIKeyWYRSSBAVEAAVFN-UHFFFAOYSA-N
XLogP0.76
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-2-phenylpropanenitrile
CID 79096457
7-(2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 107031951
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029275
4-amino-5-oxo-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pentanoic acid
CID 79091984
7-(2-aminopropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091194
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036847
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107031205
7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 102851816
7-(2-amino-2-phenylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79096451
4-(3-phenyl-2-sulfanylpropanoyl)morpholine-2-carbonitrile
CID 107032226

Frequently Asked Questions

What is the IUPAC name of 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 107031946) is 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C(C(S)Cc1ccccc1)N1CCN2C(=O)NCC2C1.
What is the InChIKey of 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is WYRSSBAVEAAVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-14(13(21)8-11-4-2-1-3-5-11)17-6-7-18-12(10-17)9-16-15(18)20/h1-5,12-13,21H,6-10H2,(H,16,20).
What are the key properties of 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 305.40 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 107031946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).