(1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

C25H26N6O2S — CID 53295380

IUPAC(1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESN#Cc1cc2c(nc1SC/C([O-])=N\c1c[n+](N3CCCCC3)no1)CCC(c1ccccc1)C2
InChIInChI=1S/C25H26N6O2S/c26-15-21-14-20-13-19(18-7-3-1-4-8-18)9-10-22(20)27-25(21)34-17-23(32)28-24-16-31(29-33-24)30-11-5-2-6-12-30/h1,3-4,7-8,14,16,19H,2,5-6,9-13,17H2
InChIKeyRYANKCRXFMHKRF-UHFFFAOYSA-N
MW474.59 g/mol
LogP2.81
Rot. Bonds6

About (1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295380) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is (1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53295380
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name(1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESN#Cc1cc2c(nc1SC/C([O-])=N\c1c[n+](N3CCCCC3)no1)CCC(c1ccccc1)C2
InChIInChI=1S/C25H26N6O2S/c26-15-21-14-20-13-19(18-7-3-1-4-8-18)9-10-22(20)27-25(21)34-17-23(32)28-24-16-31(29-33-24)30-11-5-2-6-12-30/h1,3-4,7-8,14,16,19H,2,5-6,9-13,17H2
InChIKeyRYANKCRXFMHKRF-UHFFFAOYSA-N
XLogP2.81
TPSA105.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.81
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-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53295380) is (1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is N#Cc1cc2c(nc1SC/C([O-])=N\c1c[n+](N3CCCCC3)no1)CCC(c1ccccc1)C2.
What is the InChIKey of (1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is RYANKCRXFMHKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c26-15-21-14-20-13-19(18-7-3-1-4-8-18)9-10-22(20)27-25(21)34-17-23(32)28-24-16-31(29-33-24)30-11-5-2-6-12-30/h1,3-4,7-8,14,16,19H,2,5-6,9-13,17H2.
What are the key properties of (1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 474.59 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).