4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile

C23H22N4O — CID 155266060

IUPAC4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C3(CN[C@H]4C[C@@H]4c4ccccc4)CCC3)no2)cc1
InChIInChI=1S/C23H22N4O/c24-14-16-7-9-18(10-8-16)21-26-22(27-28-21)23(11-4-12-23)15-25-20-13-19(20)17-5-2-1-3-6-17/h1-3,5-10,19-20,25H,4,11-13,15H2/t19-,20+/m1/s1
InChIKeyWEEWOXHIARWXRC-UXHICEINSA-N
MW370.46 g/mol
LogP4.18
Rot. Bonds6

About 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 155266060) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID155266060
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C3(CN[C@H]4C[C@@H]4c4ccccc4)CCC3)no2)cc1
InChIInChI=1S/C23H22N4O/c24-14-16-7-9-18(10-8-16)21-26-22(27-28-21)23(11-4-12-23)15-25-20-13-19(20)17-5-2-1-3-6-17/h1-3,5-10,19-20,25H,4,11-13,15H2/t19-,20+/m1/s1
InChIKeyWEEWOXHIARWXRC-UXHICEINSA-N
XLogP4.18
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 155266060) is 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1ccc(-c2nc(C3(CN[C@H]4C[C@@H]4c4ccccc4)CCC3)no2)cc1.
What is the InChIKey of 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is WEEWOXHIARWXRC-UXHICEINSA-N. The full InChI is InChI=1S/C23H22N4O/c24-14-16-7-9-18(10-8-16)21-26-22(27-28-21)23(11-4-12-23)15-25-20-13-19(20)17-5-2-1-3-6-17/h1-3,5-10,19-20,25H,4,11-13,15H2/t19-,20+/m1/s1.
What are the key properties of 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 155266060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).