(1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

C20H21N7O2S — CID 30125621

IUPAC(1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1nnc2cc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)ccc21
InChIInChI=1S/C20H21N7O2S/c1-2-27-16-6-5-14(12-15(16)22-24-27)20(28)26-9-7-25(8-10-26)13-18-21-19(23-29-18)17-4-3-11-30-17/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyRZPAUZUMMLBJMD-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.52
Rot. Bonds5

About (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

(1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 30125621) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID30125621
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name(1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1nnc2cc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)ccc21
InChIInChI=1S/C20H21N7O2S/c1-2-27-16-6-5-14(12-15(16)22-24-27)20(28)26-9-7-25(8-10-26)13-18-21-19(23-29-18)17-4-3-11-30-17/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyRZPAUZUMMLBJMD-UHFFFAOYSA-N
XLogP2.52
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55824716
2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
CID 24610075
(4-butoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900914
[4-(methoxymethyl)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26109899
(1-ethylbenzotriazol-5-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397847
(1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496380
(2-methylfuran-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30126332
(2,3-dimethylphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900756
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
1H-indazol-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 24610035
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one
CID 16606341

Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (CID 30125621) is (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is CCn1nnc2cc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)ccc21.
What is the InChIKey of (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is RZPAUZUMMLBJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-2-27-16-6-5-14(12-15(16)22-24-27)20(28)26-9-7-25(8-10-26)13-18-21-19(23-29-18)17-4-3-11-30-17/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
(1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 423.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30125621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).