N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C21H20N6O3S — CID 42992686

IUPACN-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)ccc1OCC#N
InChIInChI=1S/C21H20N6O3S/c1-27-14-24-26-21(27)31-13-15-3-6-17(7-4-15)20(28)25-23-12-16-5-8-18(30-10-9-22)19(11-16)29-2/h3-8,11-12,14H,10,13H2,1-2H3,(H,25,28)/b23-12+
InChIKeyOUFCGPIQABKCMH-FSJBWODESA-N
MW436.50 g/mol
LogP2.78
Rot. Bonds9

About N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 42992686) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID42992686
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)ccc1OCC#N
InChIInChI=1S/C21H20N6O3S/c1-27-14-24-26-21(27)31-13-15-3-6-17(7-4-15)20(28)25-23-12-16-5-8-18(30-10-9-22)19(11-16)29-2/h3-8,11-12,14H,10,13H2,1-2H3,(H,25,28)/b23-12+
InChIKeyOUFCGPIQABKCMH-FSJBWODESA-N
XLogP2.78
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 92535737
N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 3519227
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7991656
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42991364
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 46804638
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-hydroxy-4-iodobenzamide
CID 6153602
3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 3886581
3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
CID 18274823
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 55352186
N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 5190942

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 42992686) is N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is COc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)ccc1OCC#N.
What is the InChIKey of N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is OUFCGPIQABKCMH-FSJBWODESA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-27-14-24-26-21(27)31-13-15-3-6-17(7-4-15)20(28)25-23-12-16-5-8-18(30-10-9-22)19(11-16)29-2/h3-8,11-12,14H,10,13H2,1-2H3,(H,25,28)/b23-12+.
What are the key properties of N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 436.50 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 42992686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).