2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

C19H17BrN6O — CID 78829218

IUPAC2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(Cc2nnc(-c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C19H17BrN6O/c20-16-5-3-14(4-6-16)19-24-23-17(27-19)13-25-8-10-26(11-9-25)18-15(12-21)2-1-7-22-18/h1-7H,8-11,13H2
InChIKeyMMMVCJRGZNIOLU-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.09
Rot. Bonds4

About 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 78829218) has the molecular formula C19H17BrN6O and a molecular weight of 425.29 g/mol. Its IUPAC name is 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID78829218
Molecular FormulaC19H17BrN6O
Molecular Weight425.29 g/mol
Exact Mass424.06
IUPAC Name2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(Cc2nnc(-c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C19H17BrN6O/c20-16-5-3-14(4-6-16)19-24-23-17(27-19)13-25-8-10-26(11-9-25)18-15(12-21)2-1-7-22-18/h1-7H,8-11,13H2
InChIKeyMMMVCJRGZNIOLU-UHFFFAOYSA-N
XLogP3.09
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 78829218) is 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(Cc2nnc(-c3ccc(Br)cc3)o2)CC1.
What is the InChIKey of 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MMMVCJRGZNIOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O/c20-16-5-3-14(4-6-16)19-24-23-17(27-19)13-25-8-10-26(11-9-25)18-15(12-21)2-1-7-22-18/h1-7H,8-11,13H2.
What are the key properties of 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 425.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78829218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).