N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide

C25H30FN5O2 — CID 46454749

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H30FN5O2/c26-22-11-9-21(10-12-22)25-28-24(33-29-25)8-4-7-23(32)27-13-14-30-15-17-31(18-16-30)19-20-5-2-1-3-6-20/h1-3,5-6,9-12H,4,7-8,13-19H2,(H,27,32)
InChIKeyPATMOQKCXNUPML-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.13
Rot. Bonds10

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide (PubChem CID 46454749) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
PubChem CID46454749
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H30FN5O2/c26-22-11-9-21(10-12-22)25-28-24(33-29-25)8-4-7-23(32)27-13-14-30-15-17-31(18-16-30)19-20-5-2-1-3-6-20/h1-3,5-6,9-12H,4,7-8,13-19H2,(H,27,32)
InChIKeyPATMOQKCXNUPML-UHFFFAOYSA-N
XLogP3.13
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 110323526
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
N-(2-phenylethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 17101225
N-[2-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]furan-2-carboxamide
CID 55688084
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
CID 39704791
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55842265
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119445402
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide
CID 46453834
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]propanamide
CID 55960365
N-[2-(3-chlorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 27838881

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide (CID 46454749) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide is O=C(CCCc1nc(-c2ccc(F)cc2)no1)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The InChIKey is PATMOQKCXNUPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c26-22-11-9-21(10-12-22)25-28-24(33-29-25)8-4-7-23(32)27-13-14-30-15-17-31(18-16-30)19-20-5-2-1-3-6-20/h1-3,5-6,9-12H,4,7-8,13-19H2,(H,27,32).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide has a molecular weight of 451.55 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide is sourced from PubChem (CID 46454749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).