2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole

C16H20N4OS — CID 53320490

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(N3CCN4CCCC4C3)s2)cc1
InChIInChI=1S/C16H20N4OS/c1-21-14-6-4-12(5-7-14)15-17-18-16(22-15)20-10-9-19-8-2-3-13(19)11-20/h4-7,13H,2-3,8-11H2,1H3
InChIKeyWLUXMEPIHPPJSV-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.50
Rot. Bonds3

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole (PubChem CID 53320490) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole
PubChem CID53320490
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(N3CCN4CCCC4C3)s2)cc1
InChIInChI=1S/C16H20N4OS/c1-21-14-6-4-12(5-7-14)15-17-18-16(22-15)20-10-9-19-8-2-3-13(19)11-20/h4-7,13H,2-3,8-11H2,1H3
InChIKeyWLUXMEPIHPPJSV-UHFFFAOYSA-N
XLogP2.50
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole (CID 53320490) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole is COc1ccc(-c2nnc(N3CCN4CCCC4C3)s2)cc1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
The InChIKey is WLUXMEPIHPPJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-21-14-6-4-12(5-7-14)15-17-18-16(22-15)20-10-9-19-8-2-3-13(19)11-20/h4-7,13H,2-3,8-11H2,1H3.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole has a molecular weight of 316.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 53320490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).