[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone

C15H22N4O2S — CID 98777027

IUPAC[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C15H22N4O2S/c20-15(18-2-4-21-5-3-18)19-9-12-7-17(8-13(12)10-19)11-14-16-1-6-22-14/h1,6,12-13H,2-5,7-11H2/t12-,13+
InChIKeyYMLFOTGUFHJSLU-BETUJISGSA-N
MW322.43 g/mol
LogP0.96
Rot. Bonds2

About [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone

[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone (PubChem CID 98777027) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
PubChem CID98777027
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1
InChIInChI=1S/C15H22N4O2S/c20-15(18-2-4-21-5-3-18)19-9-12-7-17(8-13(12)10-19)11-14-16-1-6-22-14/h1,6,12-13H,2-5,7-11H2/t12-,13+
InChIKeyYMLFOTGUFHJSLU-BETUJISGSA-N
XLogP0.96
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone (CID 98777027) is [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is YMLFOTGUFHJSLU-BETUJISGSA-N. The full InChI is InChI=1S/C15H22N4O2S/c20-15(18-2-4-21-5-3-18)19-9-12-7-17(8-13(12)10-19)11-14-16-1-6-22-14/h1,6,12-13H,2-5,7-11H2/t12-,13+.
What are the key properties of [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone?
[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 322.43 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 98777027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).