2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile

C18H28N4O2 — CID 71972540

IUPAC2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCCc1noc(CC)c1CC(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H28N4O2/c1-5-15-14(17(6-2)24-20-15)11-18(23)22-9-7-21(8-10-22)16(12-19)13(3)4/h13,16H,5-11H2,1-4H3
InChIKeyJHSDYESEHKPMCX-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.03
Rot. Bonds6

About 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 71972540) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID71972540
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCCc1noc(CC)c1CC(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H28N4O2/c1-5-15-14(17(6-2)24-20-15)11-18(23)22-9-7-21(8-10-22)16(12-19)13(3)4/h13,16H,5-11H2,1-4H3
InChIKeyJHSDYESEHKPMCX-UHFFFAOYSA-N
XLogP2.03
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-Diethyl-1,2-oxazol-4-yl)-1-(3-piperidin-1-ylpiperidin-1-yl)ethanone
CID 71856772
1-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 71972548
1-[4-(Cyclopentanecarbonyl)piperazin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
CID 71972636
3-Methyl-2-[4-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)piperazin-1-yl]butanenitrile
CID 72000327
N,N-dimethyl-5-[3-(1-methyl-3-piperidinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72899131
N,N-dimethyl-5-[4-(1-piperidinyl)butanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72917960
N,N-dimethyl-5-[3-(1-methyl-2-piperidinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72937319
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-(2-methylpropyl)piperidine-2-carboxamide
CID 75462159
N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 97404558
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 16284985
(4-propylpiperazino)(5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazol-3-yl)methanone
CID 20923850
N-(1-Acetylpiperidin-4-YL)-N-butyl-4H,5H,6H,7H,8H-cyclohepta[D][1,2]oxazole-3-carboxamide
CID 20923857

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 71972540) is 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile is CCc1noc(CC)c1CC(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is JHSDYESEHKPMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-5-15-14(17(6-2)24-20-15)11-18(23)22-9-7-21(8-10-22)16(12-19)13(3)4/h13,16H,5-11H2,1-4H3.
What are the key properties of 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 332.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 71972540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).