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

C22H23N5O4 — CID 43063165

IUPAC[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C22H23N5O4/c1-15-7-9-17(10-8-15)20-23-21(31-24-20)16(2)25-11-13-26(14-12-25)22(28)18-5-3-4-6-19(18)27(29)30/h3-10,16H,11-14H2,1-2H3
InChIKeyBRLHOTBNTRQZSG-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.47
Rot. Bonds5

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

[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 43063165) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID43063165
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C22H23N5O4/c1-15-7-9-17(10-8-15)20-23-21(31-24-20)16(2)25-11-13-26(14-12-25)22(28)18-5-3-4-6-19(18)27(29)30/h3-10,16H,11-14H2,1-2H3
InChIKeyBRLHOTBNTRQZSG-UHFFFAOYSA-N
XLogP3.47
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946676
[2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 46439359
N-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55636741
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 55602230
(2,4-dichlorophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 43063170
(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065039
[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 42951993
1-methyl-4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]quinolin-2-one
CID 55829532
(2,3-dichlorophenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46482802
2-amino-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 119855482
(3-hydroxynaphthalen-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46403274

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone (CID 43063165) is [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone is Cc1ccc(-c2noc(C(C)N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)n2)cc1.
What is the InChIKey of [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is BRLHOTBNTRQZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-15-7-9-17(10-8-15)20-23-21(31-24-20)16(2)25-11-13-26(14-12-25)22(28)18-5-3-4-6-19(18)27(29)30/h3-10,16H,11-14H2,1-2H3.
What are the key properties of [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 421.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 43063165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).