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

C19H25N5O4 — CID 47051177

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCCCc1noc(CCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C19H25N5O4/c1-2-4-17-20-18(28-21-17)5-3-6-19(25)23-13-11-22(12-14-23)15-7-9-16(10-8-15)24(26)27/h7-10H,2-6,11-14H2,1H3
InChIKeyUWSKKNGLFGBXKY-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.60
Rot. Bonds8

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

1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 47051177) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID47051177
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCCCc1noc(CCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C19H25N5O4/c1-2-4-17-20-18(28-21-17)5-3-6-19(25)23-13-11-22(12-14-23)15-7-9-16(10-8-15)24(26)27/h7-10H,2-6,11-14H2,1H3
InChIKeyUWSKKNGLFGBXKY-UHFFFAOYSA-N
XLogP2.60
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.60
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

4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 55835212
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-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126780409
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
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-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
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126792760
4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 55826511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 47051177) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one is CCCc1noc(CCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is UWSKKNGLFGBXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-2-4-17-20-18(28-21-17)5-3-6-19(25)23-13-11-22(12-14-23)15-7-9-16(10-8-15)24(26)27/h7-10H,2-6,11-14H2,1H3.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 387.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 47051177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).