(8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C16H20N2O4S — CID 96999938

IUPAC(8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCOc1ccc(S[C@@H](C)C(=O)N2CCN3C(=O)OC[C@@H]3C2)cc1
InChIInChI=1S/C16H20N2O4S/c1-11(23-14-5-3-13(21-2)4-6-14)15(19)17-7-8-18-12(9-17)10-22-16(18)20/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyRYKIXAYODIASSK-RYUDHWBXSA-N
MW336.41 g/mol
LogP1.84
Rot. Bonds4

About (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 96999938) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID96999938
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCOc1ccc(S[C@@H](C)C(=O)N2CCN3C(=O)OC[C@@H]3C2)cc1
InChIInChI=1S/C16H20N2O4S/c1-11(23-14-5-3-13(21-2)4-6-14)15(19)17-7-8-18-12(9-17)10-22-16(18)20/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyRYKIXAYODIASSK-RYUDHWBXSA-N
XLogP1.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
(8aS)-3-oxo-N-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 131632861
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 119621716
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
(8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 95974155
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 120815924
(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 125177866
N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479394
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 78898732
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46771977

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 96999938) is (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is COc1ccc(S[C@@H](C)C(=O)N2CCN3C(=O)OC[C@@H]3C2)cc1.
What is the InChIKey of (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is RYKIXAYODIASSK-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11(23-14-5-3-13(21-2)4-6-14)15(19)17-7-8-18-12(9-17)10-22-16(18)20/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 336.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 96999938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).