4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one

C17H22N4O3 — CID 56815002

IUPAC4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one
SMILESCCCCOc1ccc(-c2nnc(CN3CCNC(=O)C3)o2)cc1
InChIInChI=1S/C17H22N4O3/c1-2-3-10-23-14-6-4-13(5-7-14)17-20-19-16(24-17)12-21-9-8-18-15(22)11-21/h4-7H,2-3,8-12H2,1H3,(H,18,22)
InChIKeyHQJDCQLZORBLSX-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.85
Rot. Bonds7

About 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one

4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one (PubChem CID 56815002) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one
PubChem CID56815002
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one
SMILESCCCCOc1ccc(-c2nnc(CN3CCNC(=O)C3)o2)cc1
InChIInChI=1S/C17H22N4O3/c1-2-3-10-23-14-6-4-13(5-7-14)17-20-19-16(24-17)12-21-9-8-18-15(22)11-21/h4-7H,2-3,8-12H2,1H3,(H,18,22)
InChIKeyHQJDCQLZORBLSX-UHFFFAOYSA-N
XLogP1.85
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 52673758
1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide
CID 71844708
4-[2-(4-ethoxyphenoxy)ethyl]piperazin-2-one
CID 8962129
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 3184427
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine
CID 143081329
2-(4-methoxyphenyl)-5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole
CID 5146548
2-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 87013565

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one (CID 56815002) is 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one is CCCCOc1ccc(-c2nnc(CN3CCNC(=O)C3)o2)cc1.
What is the InChIKey of 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one?
The InChIKey is HQJDCQLZORBLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-2-3-10-23-14-6-4-13(5-7-14)17-20-19-16(24-17)12-21-9-8-18-15(22)11-21/h4-7H,2-3,8-12H2,1H3,(H,18,22).
What are the key properties of 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one?
4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one has a molecular weight of 330.39 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 56815002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).