2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile

C17H22N6O — CID 36644682

IUPAC2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)c1noc([C@H](C)N2CCN(c3cc(C#N)ccn3)CC2)n1
InChIInChI=1S/C17H22N6O/c1-12(2)16-20-17(24-21-16)13(3)22-6-8-23(9-7-22)15-10-14(11-18)4-5-19-15/h4-5,10,12-13H,6-9H2,1-3H3/t13-/m0/s1
InChIKeyMYGPHSHPMQJQHJ-ZDUSSCGKSA-N
MW326.40 g/mol
LogP2.34
Rot. Bonds4

About 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 36644682) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID36644682
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)c1noc([C@H](C)N2CCN(c3cc(C#N)ccn3)CC2)n1
InChIInChI=1S/C17H22N6O/c1-12(2)16-20-17(24-21-16)13(3)22-6-8-23(9-7-22)15-10-14(11-18)4-5-19-15/h4-5,10,12-13H,6-9H2,1-3H3/t13-/m0/s1
InChIKeyMYGPHSHPMQJQHJ-ZDUSSCGKSA-N
XLogP2.34
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36643556
2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36638093
2-[4-[(1S)-1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 95621585
3-propan-2-yl-5-[(1R)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 35017329
3-propan-2-yl-5-[1-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 43061960
2-[4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]benzonitrile
CID 94452073
2-[4-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 42957779
2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile
CID 42960389
6-[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56818248
2-[4-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-hydroxypropyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 166234338
5-[(1S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 94797739
2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-4-carbonitrile
CID 55201410

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 36644682) is 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile is CC(C)c1noc([C@H](C)N2CCN(c3cc(C#N)ccn3)CC2)n1.
What is the InChIKey of 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is MYGPHSHPMQJQHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12(2)16-20-17(24-21-16)13(3)22-6-8-23(9-7-22)15-10-14(11-18)4-5-19-15/h4-5,10,12-13H,6-9H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 36644682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).