4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

C17H21N5O — CID 94176627

IUPAC4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1nnc([C@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)o1
InChIInChI=1S/C17H21N5O/c1-13(17-20-19-14(2)23-17)22-9-7-21(8-10-22)12-16-5-3-15(11-18)4-6-16/h3-6,13H,7-10,12H2,1-2H3/t13-/m0/s1
InChIKeyFCPPQYIXEUPOOD-ZDUSSCGKSA-N
MW311.39 g/mol
LogP2.13
Rot. Bonds4

About 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 94176627) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID94176627
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1nnc([C@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)o1
InChIInChI=1S/C17H21N5O/c1-13(17-20-19-14(2)23-17)22-9-7-21(8-10-22)12-16-5-3-15(11-18)4-6-16/h3-6,13H,7-10,12H2,1-2H3/t13-/m0/s1
InChIKeyFCPPQYIXEUPOOD-ZDUSSCGKSA-N
XLogP2.13
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (CID 94176627) is 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is Cc1nnc([C@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)o1.
What is the InChIKey of 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is FCPPQYIXEUPOOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O/c1-13(17-20-19-14(2)23-17)22-9-7-21(8-10-22)12-16-5-3-15(11-18)4-6-16/h3-6,13H,7-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 311.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 94176627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).