5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole

C21H20N6O3S — CID 56575096

IUPAC5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C21H20N6O3S/c1-14(20-23-19(24-30-20)15-5-3-2-4-6-15)25-9-11-26(12-10-25)21-22-17-8-7-16(27(28)29)13-18(17)31-21/h2-8,13-14H,9-12H2,1H3
InChIKeyGRGYLRDUMDRCFO-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.14
Rot. Bonds5

About 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole

5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 56575096) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID56575096
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C21H20N6O3S/c1-14(20-23-19(24-30-20)15-5-3-2-4-6-15)25-9-11-26(12-10-25)21-22-17-8-7-16(27(28)29)13-18(17)31-21/h2-8,13-14H,9-12H2,1H3
InChIKeyGRGYLRDUMDRCFO-UHFFFAOYSA-N
XLogP4.14
TPSA101.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 25342878
3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide
CID 55682830
3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 40897910
6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole
CID 56574403
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 42951993
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115721
(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065039
2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
CID 125483623
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 573242
5-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 75831255

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole (CID 56575096) is 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole is CC(c1nc(-c2ccccc2)no1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1.
What is the InChIKey of 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is GRGYLRDUMDRCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-14(20-23-19(24-30-20)15-5-3-2-4-6-15)25-9-11-26(12-10-25)21-22-17-8-7-16(27(28)29)13-18(17)31-21/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 436.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 56575096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).