(1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

C17H20N6O2S — CID 53295172

IUPAC(1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCc1cc(C)c(C#N)c(SC/C([O-])=N\c2c[n+](N3CCCCC3)no2)n1
InChIInChI=1S/C17H20N6O2S/c1-12-8-13(2)19-17(14(12)9-18)26-11-15(24)20-16-10-23(21-25-16)22-6-4-3-5-7-22/h8,10H,3-7,11H2,1-2H3
InChIKeyIMHALZXAYCUIHQ-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.15
Rot. Bonds5

About (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295172) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53295172
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name(1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCc1cc(C)c(C#N)c(SC/C([O-])=N\c2c[n+](N3CCCCC3)no2)n1
InChIInChI=1S/C17H20N6O2S/c1-12-8-13(2)19-17(14(12)9-18)26-11-15(24)20-16-10-23(21-25-16)22-6-4-3-5-7-22/h8,10H,3-7,11H2,1-2H3
InChIKeyIMHALZXAYCUIHQ-UHFFFAOYSA-N
XLogP1.15
TPSA105.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.15
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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Related Compounds

(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295178
(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295198
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295173
(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-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295380
(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53294970
(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-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295162
(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
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295175
(1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294111
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate
CID 53294408

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53295172) is (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is Cc1cc(C)c(C#N)c(SC/C([O-])=N\c2c[n+](N3CCCCC3)no2)n1.
What is the InChIKey of (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is IMHALZXAYCUIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-12-8-13(2)19-17(14(12)9-18)26-11-15(24)20-16-10-23(21-25-16)22-6-4-3-5-7-22/h8,10H,3-7,11H2,1-2H3.
What are the key properties of (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 372.45 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).