N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide

C24H24N4O2S — CID 143648163

IUPACN-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide
SMILESC/C=C(/CCC=O)N/C(C)=N/c1ncc(Sc2ccncc2)cc1Oc1ccccc1
InChIInChI=1S/C24H24N4O2S/c1-3-19(8-7-15-29)27-18(2)28-24-23(30-20-9-5-4-6-10-20)16-22(17-26-24)31-21-11-13-25-14-12-21/h3-6,9-17H,7-8H2,1-2H3,(H,26,27,28)/b19-3-
InChIKeyIDYXMEUBNQSQDR-OQOIWIOPSA-N
MW432.55 g/mol
LogP5.94
Rot. Bonds9

About N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide

N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide (PubChem CID 143648163) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide.

Molecular Properties

Compound NameN-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide
PubChem CID143648163
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide
SMILESC/C=C(/CCC=O)N/C(C)=N/c1ncc(Sc2ccncc2)cc1Oc1ccccc1
InChIInChI=1S/C24H24N4O2S/c1-3-19(8-7-15-29)27-18(2)28-24-23(30-20-9-5-4-6-10-20)16-22(17-26-24)31-21-11-13-25-14-12-21/h3-6,9-17H,7-8H2,1-2H3,(H,26,27,28)/b19-3-
InChIKeyIDYXMEUBNQSQDR-OQOIWIOPSA-N
XLogP5.94
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide with MolForge

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Launch Full Analysis

Related Compounds

4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride
CID 87228822
4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile
CID 143556280
[(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate
CID 143556187
methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate
CID 143293872
2-pyridin-4-yloxybenzaldehyde
CID 72943025
N-[2-(2-phenoxyanilino)ethyl]acetamide
CID 103604146
N-(2-phenoxyphenyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109024062
(4-phenoxy-3-pyridinyl)methanol
CID 67434840
(3-phenoxy-4-pyridinyl) propanoate
CID 19755132
N-[(Z)-3-chloro-2-methylprop-2-enyl]-2-phenoxyaniline
CID 106437297
N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide
CID 71092945
(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine
CID 144509579

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide?
The IUPAC name of N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide (CID 143648163) is N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide.
What is the SMILES notation for N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide?
The canonical SMILES for N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide is C/C=C(/CCC=O)N/C(C)=N/c1ncc(Sc2ccncc2)cc1Oc1ccccc1.
What is the InChIKey of N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide?
The InChIKey is IDYXMEUBNQSQDR-OQOIWIOPSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-3-19(8-7-15-29)27-18(2)28-24-23(30-20-9-5-4-6-10-20)16-22(17-26-24)31-21-11-13-25-14-12-21/h3-6,9-17H,7-8H2,1-2H3,(H,26,27,28)/b19-3-.
What are the key properties of N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide?
N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide has a molecular weight of 432.55 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-6-oxohex-2-en-3-yl]-N'-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)ethanimidamide is sourced from PubChem (CID 143648163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).