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

C19H21N5O3S — CID 133389685

IUPAC5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1ccc(N2CCN(C(C)c3nc(-c4cccs4)no3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O3S/c1-13-5-6-15(16(12-13)24(25)26)23-9-7-22(8-10-23)14(2)19-20-18(21-27-19)17-4-3-11-28-17/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyZHHBRWPDTBVACC-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.90
Rot. Bonds5

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

5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 133389685) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID133389685
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1ccc(N2CCN(C(C)c3nc(-c4cccs4)no3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O3S/c1-13-5-6-15(16(12-13)24(25)26)23-9-7-22(8-10-23)14(2)19-20-18(21-27-19)17-4-3-11-28-17/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyZHHBRWPDTBVACC-UHFFFAOYSA-N
XLogP3.90
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 42951993
5-[1-(4-phenylpiperazin-1-yl)ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51113619
5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 25342878
5-[(1S)-1-(4-ethylpiperazin-1-yl)ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 95153364
4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133281421
(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065039
1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone
CID 52908466
1-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-ol
CID 110887633
(2S,6S)-2,6-dimethyl-4-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 98950692
2-amino-1-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119868196
(2R)-1-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-2-ol
CID 111488051
3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 133281464

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 133389685) is 5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Cc1ccc(N2CCN(C(C)c3nc(-c4cccs4)no3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is ZHHBRWPDTBVACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13-5-6-15(16(12-13)24(25)26)23-9-7-22(8-10-23)14(2)19-20-18(21-27-19)17-4-3-11-28-17/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of 5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 399.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 133389685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).