(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate

C19H22N6O3S — CID 53295130

IUPAC(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESN#Cc1cc2c(nc1SC/C([O-])=N\c1c[n+](N3CCOCC3)no1)CCCCC2
InChIInChI=1S/C19H22N6O3S/c20-11-15-10-14-4-2-1-3-5-16(14)21-19(15)29-13-17(26)22-18-12-25(23-28-18)24-6-8-27-9-7-24/h10,12H,1-9,13H2
InChIKeyNIAZRIQUPWGETR-UHFFFAOYSA-N
MW414.49 g/mol
LogP0.65
Rot. Bonds5

About (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295130) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53295130
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESN#Cc1cc2c(nc1SC/C([O-])=N\c1c[n+](N3CCOCC3)no1)CCCCC2
InChIInChI=1S/C19H22N6O3S/c20-11-15-10-14-4-2-1-3-5-16(14)21-19(15)29-13-17(26)22-18-12-25(23-28-18)24-6-8-27-9-7-24/h10,12H,1-9,13H2
InChIKeyNIAZRIQUPWGETR-UHFFFAOYSA-N
XLogP0.65
TPSA114.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53295130) is (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate is N#Cc1cc2c(nc1SC/C([O-])=N\c1c[n+](N3CCOCC3)no1)CCCCC2.
What is the InChIKey of (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is NIAZRIQUPWGETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c20-11-15-10-14-4-2-1-3-5-16(14)21-19(15)29-13-17(26)22-18-12-25(23-28-18)24-6-8-27-9-7-24/h10,12H,1-9,13H2.
What are the key properties of (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 414.49 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).