1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

C17H23N3O5S — CID 133121627

IUPAC1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2cc(C3CC3)no2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H23N3O5S/c1-10(2)16(21)19-5-6-20(14-9-26(23,24)8-13(14)19)17(22)15-7-12(18-25-15)11-3-4-11/h7,10-11,13-14H,3-6,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyXCBSQBXCFAIXDS-UONOGXRCSA-N
MW381.45 g/mol
LogP0.66
Rot. Bonds3

About 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 133121627) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID133121627
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2cc(C3CC3)no2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H23N3O5S/c1-10(2)16(21)19-5-6-20(14-9-26(23,24)8-13(14)19)17(22)15-7-12(18-25-15)11-3-4-11/h7,10-11,13-14H,3-6,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyXCBSQBXCFAIXDS-UONOGXRCSA-N
XLogP0.66
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aR,7aS)-1-(furan-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133118481
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 70786602
1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133111055
[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 78084652
1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70740681
1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70758057
3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one
CID 133124782
(3-cyclohexyl-1,2-oxazol-5-yl)-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 92736234
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 70707813
2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 78084278
(3-cyclohexyl-1,2-oxazol-5-yl)-[(2R)-2-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone
CID 95834479
3-cyclopentyl-1,2-oxazole-5-carboxylic acid
CID 56828658

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 133121627) is 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)c2cc(C3CC3)no2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is XCBSQBXCFAIXDS-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-10(2)16(21)19-5-6-20(14-9-26(23,24)8-13(14)19)17(22)15-7-12(18-25-15)11-3-4-11/h7,10-11,13-14H,3-6,8-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 381.45 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 133121627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).