(1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate

C20H26N6O2S — CID 53294484

IUPAC(1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSc2nc3c(cc2C#N)CC(C(C)(C)C)CC3)on1
InChIInChI=1S/C20H26N6O2S/c1-20(2,3)15-6-7-16-13(9-15)8-14(10-21)19(22-16)29-12-17(27)23-18-11-26(24-28-18)25(4)5/h8,11,15H,6-7,9,12H2,1-5H3
InChIKeyNXHSTXLLZNDBES-UHFFFAOYSA-N
MW414.54 g/mol
LogP1.76
Rot. Bonds5

About (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate

(1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53294484) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
PubChem CID53294484
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name(1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSc2nc3c(cc2C#N)CC(C(C)(C)C)CC3)on1
InChIInChI=1S/C20H26N6O2S/c1-20(2,3)15-6-7-16-13(9-15)8-14(10-21)19(22-16)29-12-17(27)23-18-11-26(24-28-18)25(4)5/h8,11,15H,6-7,9,12H2,1-5H3
InChIKeyNXHSTXLLZNDBES-UHFFFAOYSA-N
XLogP1.76
TPSA105.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
The IUPAC name of (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate (CID 53294484) is (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate.
What is the SMILES notation for (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
The canonical SMILES for (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate is CN(C)[n+]1cc(/N=C(/[O-])CSc2nc3c(cc2C#N)CC(C(C)(C)C)CC3)on1.
What is the InChIKey of (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
The InChIKey is NXHSTXLLZNDBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-20(2,3)15-6-7-16-13(9-15)8-14(10-21)19(22-16)29-12-17(27)23-18-11-26(24-28-18)25(4)5/h8,11,15H,6-7,9,12H2,1-5H3.
What are the key properties of (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
(1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 414.54 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53294484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).