[3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone

C18H23N3O2S — CID 171144851

IUPAC[3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone
SMILESCC(C)Cc1nc(C23CCCC2CN(C(=O)c2cccs2)C3)no1
InChIInChI=1S/C18H23N3O2S/c1-12(2)9-15-19-17(20-23-15)18-7-3-5-13(18)10-21(11-18)16(22)14-6-4-8-24-14/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3
InChIKeyAAMUWNNMTULXBV-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.52
Rot. Bonds4

About [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone

[3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone (PubChem CID 171144851) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone
PubChem CID171144851
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone
SMILESCC(C)Cc1nc(C23CCCC2CN(C(=O)c2cccs2)C3)no1
InChIInChI=1S/C18H23N3O2S/c1-12(2)9-15-19-17(20-23-15)18-7-3-5-13(18)10-21(11-18)16(22)14-6-4-8-24-14/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3
InChIKeyAAMUWNNMTULXBV-UHFFFAOYSA-N
XLogP3.52
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone (CID 171144851) is [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone is CC(C)Cc1nc(C23CCCC2CN(C(=O)c2cccs2)C3)no1.
What is the InChIKey of [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is AAMUWNNMTULXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12(2)9-15-19-17(20-23-15)18-7-3-5-13(18)10-21(11-18)16(22)14-6-4-8-24-14/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3.
What are the key properties of [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone?
[3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 345.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 171144851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).