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

C23H19ClN6O — CID 133310452

IUPAC4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c2ccccc2n1
InChIInChI=1S/C23H19ClN6O/c24-17-7-5-16(6-8-17)23-27-22(31-28-23)15-29-9-11-30(12-10-29)21-13-18(14-25)26-20-4-2-1-3-19(20)21/h1-8,13H,9-12,15H2
InChIKeyIJZFLMAKNMFBGH-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.13
Rot. Bonds4

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

4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile (PubChem CID 133310452) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile
PubChem CID133310452
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c2ccccc2n1
InChIInChI=1S/C23H19ClN6O/c24-17-7-5-16(6-8-17)23-27-22(31-28-23)15-29-9-11-30(12-10-29)21-13-18(14-25)26-20-4-2-1-3-19(20)21/h1-8,13H,9-12,15H2
InChIKeyIJZFLMAKNMFBGH-UHFFFAOYSA-N
XLogP4.13
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile with MolForge

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Related Compounds

2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 37122929
6-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 133433136
4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133316552
5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 86885567
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 46923473
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2-cyclopropylquinolin-4-yl)methanone
CID 39586117
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one
CID 168553356
3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 42530638
2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 27156351
5-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9047136

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile?
The IUPAC name of 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile (CID 133310452) is 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile?
The canonical SMILES for 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile is N#Cc1cc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile?
The InChIKey is IJZFLMAKNMFBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c24-17-7-5-16(6-8-17)23-27-22(31-28-23)15-29-9-11-30(12-10-29)21-13-18(14-25)26-20-4-2-1-3-19(20)21/h1-8,13H,9-12,15H2.
What are the key properties of 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile?
4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile has a molecular weight of 430.90 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile is sourced from PubChem (CID 133310452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).