(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C17H19N3O3S — CID 133133269

IUPAC(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccc(CCN2C(=O)O[C@H]3CN(c4nccs4)C[C@H]32)cc1
InChIInChI=1S/C17H19N3O3S/c1-22-13-4-2-12(3-5-13)6-8-20-14-10-19(16-18-7-9-24-16)11-15(14)23-17(20)21/h2-5,7,9,14-15H,6,8,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyNSAJWCGPNYAIOR-CABCVRRESA-N
MW345.42 g/mol
LogP2.40
Rot. Bonds5

About (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 133133269) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID133133269
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccc(CCN2C(=O)O[C@H]3CN(c4nccs4)C[C@H]32)cc1
InChIInChI=1S/C17H19N3O3S/c1-22-13-4-2-12(3-5-13)6-8-20-14-10-19(16-18-7-9-24-16)11-15(14)23-17(20)21/h2-5,7,9,14-15H,6,8,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyNSAJWCGPNYAIOR-CABCVRRESA-N
XLogP2.40
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 133133269) is (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is COc1ccc(CCN2C(=O)O[C@H]3CN(c4nccs4)C[C@H]32)cc1.
What is the InChIKey of (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is NSAJWCGPNYAIOR-CABCVRRESA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-22-13-4-2-12(3-5-13)6-8-20-14-10-19(16-18-7-9-24-16)11-15(14)23-17(20)21/h2-5,7,9,14-15H,6,8,10-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 345.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 133133269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).