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

C22H22N6O3 — CID 55494206

IUPAC2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIInChI=1S/C22H22N6O3/c1-30-18-6-4-16(5-7-18)21-25-19(31-26-21)8-9-20(29)27-11-13-28(14-12-27)22-17(15-23)3-2-10-24-22/h2-7,10H,8-9,11-14H2,1H3
InChIKeyOYXRVPPAWDVDCW-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.29
Rot. Bonds6

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

2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55494206) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55494206
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIInChI=1S/C22H22N6O3/c1-30-18-6-4-16(5-7-18)21-25-19(31-26-21)8-9-20(29)27-11-13-28(14-12-27)22-17(15-23)3-2-10-24-22/h2-7,10H,8-9,11-14H2,1H3
InChIKeyOYXRVPPAWDVDCW-UHFFFAOYSA-N
XLogP2.29
TPSA108.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833388
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one
CID 55636567
2-[4-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134011752
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
3-[1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 5154956
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55660608
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46577121

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55494206) is 2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is COc1ccc(-c2noc(CCC(=O)N3CCN(c4ncccc4C#N)CC3)n2)cc1.
What is the InChIKey of 2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is OYXRVPPAWDVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-30-18-6-4-16(5-7-18)21-25-19(31-26-21)8-9-20(29)27-11-13-28(14-12-27)22-17(15-23)3-2-10-24-22/h2-7,10H,8-9,11-14H2,1H3.
What are the key properties of 2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 418.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55494206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).