[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone

C9H12N4OS — CID 43594578

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESO=C(c1cnsn1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H12N4OS/c14-9(7-4-11-15-12-7)13-2-1-6-3-10-5-8(6)13/h4,6,8,10H,1-3,5H2/t6-,8+/m0/s1
InChIKeyMVUJSJUSLMCAGN-POYBYMJQSA-N
MW224.29 g/mol
LogP-0.03
Rot. Bonds1

About [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone (PubChem CID 43594578) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
PubChem CID43594578
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESO=C(c1cnsn1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H12N4OS/c14-9(7-4-11-15-12-7)13-2-1-6-3-10-5-8(6)13/h4,6,8,10H,1-3,5H2/t6-,8+/m0/s1
InChIKeyMVUJSJUSLMCAGN-POYBYMJQSA-N
XLogP-0.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone (CID 43594578) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone is O=C(c1cnsn1)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The InChIKey is MVUJSJUSLMCAGN-POYBYMJQSA-N. The full InChI is InChI=1S/C9H12N4OS/c14-9(7-4-11-15-12-7)13-2-1-6-3-10-5-8(6)13/h4,6,8,10H,1-3,5H2/t6-,8+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone has a molecular weight of 224.29 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,2,5-thiadiazol-3-yl)methanone is sourced from PubChem (CID 43594578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).