4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one

C18H23N5O4 — CID 55835212

IUPAC4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCCc1noc(CCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C18H23N5O4/c1-2-16-19-17(27-20-16)4-3-5-18(24)22-12-10-21(11-13-22)14-6-8-15(9-7-14)23(25)26/h6-9H,2-5,10-13H2,1H3
InChIKeyQCPAVPNZMNEVNB-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.21
Rot. Bonds7

About 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one

4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one (PubChem CID 55835212) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
PubChem CID55835212
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCCc1noc(CCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C18H23N5O4/c1-2-16-19-17(27-20-16)4-3-5-18(24)22-12-10-21(11-13-22)14-6-8-15(9-7-14)23(25)26/h6-9H,2-5,10-13H2,1H3
InChIKeyQCPAVPNZMNEVNB-UHFFFAOYSA-N
XLogP2.21
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 47051177
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9088254
1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 52667639
1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278474
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126780409

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one (CID 55835212) is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one is CCc1noc(CCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is QCPAVPNZMNEVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-2-16-19-17(27-20-16)4-3-5-18(24)22-12-10-21(11-13-22)14-6-8-15(9-7-14)23(25)26/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 373.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 55835212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).