N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide

C21H26N4O4S — CID 143853396

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(SC)cc2)cc(OC(C)COC)n1
InChIInChI=1S/C21H26N4O4S/c1-14(13-27-3)28-20-12-16(29-15-5-7-17(30-4)8-6-15)11-18(24-20)21(26)25-19(22)9-10-23-2/h5-12,14,23H,13H2,1-4H3,(H2,22,25,26)/b10-9-
InChIKeyNXSAKHONJZDAEP-KTKRTIGZSA-N
MW430.53 g/mol
LogP3.24
Rot. Bonds10

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide (PubChem CID 143853396) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide
PubChem CID143853396
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(SC)cc2)cc(OC(C)COC)n1
InChIInChI=1S/C21H26N4O4S/c1-14(13-27-3)28-20-12-16(29-15-5-7-17(30-4)8-6-15)11-18(24-20)21(26)25-19(22)9-10-23-2/h5-12,14,23H,13H2,1-4H3,(H2,22,25,26)/b10-9-
InChIKeyNXSAKHONJZDAEP-KTKRTIGZSA-N
XLogP3.24
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide
CID 143853409
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 143391772
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-(1-methoxypropan-2-ylamino)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxamide
CID 143853408
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide
CID 143151936
CID 143211963
CID 143211963
methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
CID 143092261
7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid
CID 143876574
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-[methyl(2-methylpropyl)amino]-6-phenoxypyridine-4-carboxamide
CID 143853407
tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate
CID 143336258
N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide
CID 143336318
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120684

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide (CID 143853396) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(SC)cc2)cc(OC(C)COC)n1.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide?
The InChIKey is NXSAKHONJZDAEP-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14(13-27-3)28-20-12-16(29-15-5-7-17(30-4)8-6-15)11-18(24-20)21(26)25-19(22)9-10-23-2/h5-12,14,23H,13H2,1-4H3,(H2,22,25,26)/b10-9-.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide is sourced from PubChem (CID 143853396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).