2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide

C21H29ClN6O3 — CID 46405915

IUPAC2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)C(C)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H29ClN6O3/c1-14(2)12-23-21(30)25-20(29)15(3)28-10-8-27(9-11-28)13-18-24-19(26-31-18)16-4-6-17(22)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H2,23,25,29,30)
InChIKeyZBMSGDQHHMOPKF-UHFFFAOYSA-N
MW448.96 g/mol
LogP2.38
Rot. Bonds7

About 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide

2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide (PubChem CID 46405915) has the molecular formula C21H29ClN6O3 and a molecular weight of 448.96 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
PubChem CID46405915
Molecular FormulaC21H29ClN6O3
Molecular Weight448.96 g/mol
Exact Mass448.20
IUPAC Name2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)C(C)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H29ClN6O3/c1-14(2)12-23-21(30)25-20(29)15(3)28-10-8-27(9-11-28)13-18-24-19(26-31-18)16-4-6-17(22)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H2,23,25,29,30)
InChIKeyZBMSGDQHHMOPKF-UHFFFAOYSA-N
XLogP2.38
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134449
(2R)-N-(1-adamantyl)-2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 30641420
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
(2S)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 30666744
N-(2,4-dichlorophenyl)-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propanamide
CID 42956013
N-(2-methylbutan-2-yl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 55541681
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 86916000
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 46699792
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-ethoxypropan-1-one
CID 55852308
N-cyclopropyl-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 46512485

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide?
The IUPAC name of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide (CID 46405915) is 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide.
What is the SMILES notation for 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide?
The canonical SMILES for 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide is CC(C)CNC(=O)NC(=O)C(C)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide?
The InChIKey is ZBMSGDQHHMOPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O3/c1-14(2)12-23-21(30)25-20(29)15(3)28-10-8-27(9-11-28)13-18-24-19(26-31-18)16-4-6-17(22)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H2,23,25,29,30).
What are the key properties of 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide?
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide has a molecular weight of 448.96 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide is sourced from PubChem (CID 46405915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).