3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

C16H21N5O3 — CID 133281464

IUPAC3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(c3ccc([N+](=O)[O-])c(C)c3)CC2)n1
InChIInChI=1S/C16H21N5O3/c1-11-10-14(4-5-15(11)21(22)23)20-8-6-19(7-9-20)12(2)16-17-13(3)18-24-16/h4-5,10,12H,6-9H2,1-3H3
InChIKeyWSNAISWGTMGPEM-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.48
Rot. Bonds4

About 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 133281464) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID133281464
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(c3ccc([N+](=O)[O-])c(C)c3)CC2)n1
InChIInChI=1S/C16H21N5O3/c1-11-10-14(4-5-15(11)21(22)23)20-8-6-19(7-9-20)12(2)16-17-13(3)18-24-16/h4-5,10,12H,6-9H2,1-3H3
InChIKeyWSNAISWGTMGPEM-UHFFFAOYSA-N
XLogP2.48
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.48
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

5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 133281461
4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133281421
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 133389685
5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 25342878
2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36643556
[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 42951993
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
5-[(1R)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 95587278

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 133281464) is 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is Cc1noc(C(C)N2CCN(c3ccc([N+](=O)[O-])c(C)c3)CC2)n1.
What is the InChIKey of 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is WSNAISWGTMGPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-10-14(4-5-15(11)21(22)23)20-8-6-19(7-9-20)12(2)16-17-13(3)18-24-16/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 331.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133281464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).