(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C17H22N4O2S — CID 125253731

IUPAC(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(Cc4c(C)noc4C)C[C@H]3C2=O)cs1
InChIInChI=1S/C17H22N4O2S/c1-10-15(11(2)23-19-10)7-20-4-13-5-21(17(22)16(13)8-20)6-14-9-24-12(3)18-14/h9,13,16H,4-8H2,1-3H3/t13-,16+/m0/s1
InChIKeyZYXYDYUEEMGALR-XJKSGUPXSA-N
MW346.46 g/mol
LogP2.15
Rot. Bonds4

About (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 125253731) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID125253731
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(Cc4c(C)noc4C)C[C@H]3C2=O)cs1
InChIInChI=1S/C17H22N4O2S/c1-10-15(11(2)23-19-10)7-20-4-13-5-21(17(22)16(13)8-20)6-14-9-24-12(3)18-14/h9,13,16H,4-8H2,1-3H3/t13-,16+/m0/s1
InChIKeyZYXYDYUEEMGALR-XJKSGUPXSA-N
XLogP2.15
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 125253731) is (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1nc(CN2C[C@@H]3CN(Cc4c(C)noc4C)C[C@H]3C2=O)cs1.
What is the InChIKey of (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is ZYXYDYUEEMGALR-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-10-15(11(2)23-19-10)7-20-4-13-5-21(17(22)16(13)8-20)6-14-9-24-12(3)18-14/h9,13,16H,4-8H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 346.46 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 125253731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).