2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile

C19H25N5O — CID 94452073

IUPAC2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)c1noc([C@@H](C)N2CCCN(c3ccccc3C#N)CC2)n1
InChIInChI=1S/C19H25N5O/c1-14(2)18-21-19(25-22-18)15(3)23-9-6-10-24(12-11-23)17-8-5-4-7-16(17)13-20/h4-5,7-8,14-15H,6,9-12H2,1-3H3/t15-/m1/s1
InChIKeyAIEBQVLOTSQQGN-OAHLLOKOSA-N
MW339.44 g/mol
LogP3.34
Rot. Bonds4

About 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 94452073) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID94452073
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)c1noc([C@@H](C)N2CCCN(c3ccccc3C#N)CC2)n1
InChIInChI=1S/C19H25N5O/c1-14(2)18-21-19(25-22-18)15(3)23-9-6-10-24(12-11-23)17-8-5-4-7-16(17)13-20/h4-5,7-8,14-15H,6,9-12H2,1-3H3/t15-/m1/s1
InChIKeyAIEBQVLOTSQQGN-OAHLLOKOSA-N
XLogP3.34
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile
CID 42960389
2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36644682
5-[(1R)-1-(4-benzhydrylpiperazin-1-yl)ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 30741315
4-acetyl-2-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile
CID 133457691
5-[(1S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 94797739
3-tert-butyl-5-[(1S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 37201829
3-propan-2-yl-5-[1-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 43061960
3-propan-2-yl-5-[(1R)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 35017329
2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile
CID 56899819
2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 56815321
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-2-phenylacetamide
CID 47055802
2-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]phenol
CID 47053061

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile (CID 94452073) is 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile is CC(C)c1noc([C@@H](C)N2CCCN(c3ccccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is AIEBQVLOTSQQGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14(2)18-21-19(25-22-18)15(3)23-9-6-10-24(12-11-23)17-8-5-4-7-16(17)13-20/h4-5,7-8,14-15H,6,9-12H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 339.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 94452073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).