(8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C20H20N4O3S — CID 162807272

IUPAC(8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C(CSc1ccncc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C20H20N4O3S/c25-18(14-28-16-6-8-21-9-7-16)22-10-11-23-17(13-22)19(26)24(20(23)27)12-15-4-2-1-3-5-15/h1-9,17H,10-14H2/t17-/m0/s1
InChIKeyWDGRRDWZDSLMQD-KRWDZBQOSA-N
MW396.47 g/mol
LogP1.85
Rot. Bonds5

About (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 162807272) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID162807272
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C(CSc1ccncc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C20H20N4O3S/c25-18(14-28-16-6-8-21-9-7-16)22-10-11-23-17(13-22)19(26)24(20(23)27)12-15-4-2-1-3-5-15/h1-9,17H,10-14H2/t17-/m0/s1
InChIKeyWDGRRDWZDSLMQD-KRWDZBQOSA-N
XLogP1.85
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-benzoyl-2-benzyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 78524207
4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile
CID 7682555
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 75384358
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
CID 9419774
2-benzyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
CID 78524206
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride
CID 120748205
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018
N-[(3R,4R)-3-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]pyridine-2-carboxamide
CID 70765532

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 162807272) is (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is O=C(CSc1ccncc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is WDGRRDWZDSLMQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-18(14-28-16-6-8-21-9-7-16)22-10-11-23-17(13-22)19(26)24(20(23)27)12-15-4-2-1-3-5-15/h1-9,17H,10-14H2/t17-/m0/s1.
What are the key properties of (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 396.47 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-benzyl-7-(2-pyridin-4-ylsulfanylacetyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 162807272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).