5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile

C18H22N4OS — CID 128970371

IUPAC5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile
SMILESCC(C)c1noc([C@@]23CCC[C@@H]2CN(Cc2ccc(C#N)s2)C3)n1
InChIInChI=1S/C18H22N4OS/c1-12(2)16-20-17(23-21-16)18-7-3-4-13(18)9-22(11-18)10-15-6-5-14(8-19)24-15/h5-6,12-13H,3-4,7,9-11H2,1-2H3/t13-,18-/m1/s1
InChIKeyJKIMJLUPYPPKGN-FZKQIMNGSA-N
MW342.47 g/mol
LogP3.68
Rot. Bonds4

About 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile

5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile (PubChem CID 128970371) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile
PubChem CID128970371
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile
SMILESCC(C)c1noc([C@@]23CCC[C@@H]2CN(Cc2ccc(C#N)s2)C3)n1
InChIInChI=1S/C18H22N4OS/c1-12(2)16-20-17(23-21-16)18-7-3-4-13(18)9-22(11-18)10-15-6-5-14(8-19)24-15/h5-6,12-13H,3-4,7,9-11H2,1-2H3/t13-,18-/m1/s1
InChIKeyJKIMJLUPYPPKGN-FZKQIMNGSA-N
XLogP3.68
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile (CID 128970371) is 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile is CC(C)c1noc([C@@]23CCC[C@@H]2CN(Cc2ccc(C#N)s2)C3)n1.
What is the InChIKey of 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile?
The InChIKey is JKIMJLUPYPPKGN-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12(2)16-20-17(23-21-16)18-7-3-4-13(18)9-22(11-18)10-15-6-5-14(8-19)24-15/h5-6,12-13H,3-4,7,9-11H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile?
5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 342.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 128970371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).