2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile

C20H26N4O — CID 171780065

IUPAC2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
SMILESCc1cc(CN2CCN(c3cc(CC(C)C)ccc3C#N)CC2)on1
InChIInChI=1S/C20H26N4O/c1-15(2)10-17-4-5-18(13-21)20(12-17)24-8-6-23(7-9-24)14-19-11-16(3)22-25-19/h4-5,11-12,15H,6-10,14H2,1-3H3
InChIKeyHLOUPLNOICVEHB-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile

2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile (PubChem CID 171780065) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
PubChem CID171780065
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
SMILESCc1cc(CN2CCN(c3cc(CC(C)C)ccc3C#N)CC2)on1
InChIInChI=1S/C20H26N4O/c1-15(2)10-17-4-5-18(13-21)20(12-17)24-8-6-23(7-9-24)14-19-11-16(3)22-25-19/h4-5,11-12,15H,6-10,14H2,1-3H3
InChIKeyHLOUPLNOICVEHB-UHFFFAOYSA-N
XLogP3.38
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 171779846
3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 33198749
4-fluoro-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 32742374
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 46684613
(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]butan-2-ol
CID 95309121
3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2-oxazole
CID 171326405
3-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 30142306
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]ethanamine
CID 63594677
3-methyl-5-[[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 154882516
3-methyl-5-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 51075925
tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
CID 171779755
(3S)-3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 97319550

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile (CID 171780065) is 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile is Cc1cc(CN2CCN(c3cc(CC(C)C)ccc3C#N)CC2)on1.
What is the InChIKey of 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
The InChIKey is HLOUPLNOICVEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15(2)10-17-4-5-18(13-21)20(12-17)24-8-6-23(7-9-24)14-19-11-16(3)22-25-19/h4-5,11-12,15H,6-10,14H2,1-3H3.
What are the key properties of 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile has a molecular weight of 338.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171780065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).