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

C17H19N5O2S — CID 53294057

IUPAC(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSc2nc3c(cc2C#N)CCCCC3)on1
InChIInChI=1S/C17H19N5O2S/c1-2-22-10-16(24-21-22)20-15(23)11-25-17-13(9-18)8-12-6-4-3-5-7-14(12)19-17/h8,10H,2-7,11H2,1H3
InChIKeyLYMNFXXJVXVWGR-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.70
Rot. Bonds5

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

(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294057) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-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-ethyloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294057
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSc2nc3c(cc2C#N)CCCCC3)on1
InChIInChI=1S/C17H19N5O2S/c1-2-22-10-16(24-21-22)20-15(23)11-25-17-13(9-18)8-12-6-4-3-5-7-14(12)19-17/h8,10H,2-7,11H2,1H3
InChIKeyLYMNFXXJVXVWGR-UHFFFAOYSA-N
XLogP1.70
TPSA102.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(1E)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294059
(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
(1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
CID 53295850
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294054
(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
(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
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295889
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294108

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-ethyloxadiazol-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-ethyloxadiazol-3-ium-5-yl)ethanimidate (CID 53294057) is (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-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-ethyloxadiazol-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-ethyloxadiazol-3-ium-5-yl)ethanimidate is CC[n+]1cc(/N=C(/[O-])CSc2nc3c(cc2C#N)CCCCC3)on1.
What is the InChIKey of (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is LYMNFXXJVXVWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-2-22-10-16(24-21-22)20-15(23)11-25-17-13(9-18)8-12-6-4-3-5-7-14(12)19-17/h8,10H,2-7,11H2,1H3.
What are the key properties of (1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 357.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-ethyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).