[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone

C10H13FN4OS — CID 136588932

IUPAC[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESO=C(c1cnsn1)N1CCN2C[C@@H](F)C[C@H]2C1
InChIInChI=1S/C10H13FN4OS/c11-7-3-8-6-15(2-1-14(8)5-7)10(16)9-4-12-17-13-9/h4,7-8H,1-3,5-6H2/t7-,8-/m0/s1
InChIKeyDBUJBACQXKNQQB-YUMQZZPRSA-N
MW256.31 g/mol
LogP0.41
Rot. Bonds1

About [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone

[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone (PubChem CID 136588932) has the molecular formula C10H13FN4OS and a molecular weight of 256.31 g/mol. Its IUPAC name is [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone.

Molecular Properties

Compound Name[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
PubChem CID136588932
Molecular FormulaC10H13FN4OS
Molecular Weight256.31 g/mol
Exact Mass256.08
IUPAC Name[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESO=C(c1cnsn1)N1CCN2C[C@@H](F)C[C@H]2C1
InChIInChI=1S/C10H13FN4OS/c11-7-3-8-6-15(2-1-14(8)5-7)10(16)9-4-12-17-13-9/h4,7-8H,1-3,5-6H2/t7-,8-/m0/s1
InChIKeyDBUJBACQXKNQQB-YUMQZZPRSA-N
XLogP0.41
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The IUPAC name of [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone (CID 136588932) is [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone.
What is the SMILES notation for [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The canonical SMILES for [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone is O=C(c1cnsn1)N1CCN2C[C@@H](F)C[C@H]2C1.
What is the InChIKey of [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The InChIKey is DBUJBACQXKNQQB-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H13FN4OS/c11-7-3-8-6-15(2-1-14(8)5-7)10(16)9-4-12-17-13-9/h4,7-8H,1-3,5-6H2/t7-,8-/m0/s1.
What are the key properties of [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone has a molecular weight of 256.31 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone is sourced from PubChem (CID 136588932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).