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

C24H24N8O2S — CID 53295198

IUPAC(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SC/C([O-])=N\c3c[n+](N4CCCCC4)no3)c2C#N)cc1
InChIInChI=1S/C24H24N8O2S/c1-2-16-6-8-17(9-7-16)22-18(12-25)23(27)29-24(19(22)13-26)35-15-20(33)28-21-14-32(30-34-21)31-10-4-3-5-11-31/h6-9,14H,2-5,10-11,15H2,1H3,(H2-,27,28,29,30,33)
InChIKeyGRCKJMRFXMLZIR-UHFFFAOYSA-N
MW488.58 g/mol
LogP2.22
Rot. Bonds7

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

(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295198) has the molecular formula C24H24N8O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53295198
Molecular FormulaC24H24N8O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SC/C([O-])=N\c3c[n+](N4CCCCC4)no3)c2C#N)cc1
InChIInChI=1S/C24H24N8O2S/c1-2-16-6-8-17(9-7-16)22-18(12-25)23(27)29-24(19(22)13-26)35-15-20(33)28-21-14-32(30-34-21)31-10-4-3-5-11-31/h6-9,14H,2-5,10-11,15H2,1H3,(H2-,27,28,29,30,33)
InChIKeyGRCKJMRFXMLZIR-UHFFFAOYSA-N
XLogP2.22
TPSA155.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (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) is (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is CCc1ccc(-c2c(C#N)c(N)nc(SC/C([O-])=N\c3c[n+](N4CCCCC4)no3)c2C#N)cc1.
What is the InChIKey of (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is GRCKJMRFXMLZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-2-16-6-8-17(9-7-16)22-18(12-25)23(27)29-24(19(22)13-26)35-15-20(33)28-21-14-32(30-34-21)31-10-4-3-5-11-31/h6-9,14H,2-5,10-11,15H2,1H3,(H2-,27,28,29,30,33).
What are the key properties of (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 488.58 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).