N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide

C21H26N4O4S2 — CID 143151936

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(SN(C)C)cc2)cc(OC(S)CO)c1
InChIInChI=1S/C21H26N4O4S2/c1-23-9-8-19(22)24-21(27)14-10-16(12-17(11-14)29-20(30)13-26)28-15-4-6-18(7-5-15)31-25(2)3/h4-12,20,23,26,30H,13H2,1-3H3,(H2,22,24,27)/b9-8-
InChIKeyDNYRWXACGIEVMU-HJWRWDBZSA-N
MW462.60 g/mol
LogP2.91
Rot. Bonds10

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide (PubChem CID 143151936) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide
PubChem CID143151936
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(SN(C)C)cc2)cc(OC(S)CO)c1
InChIInChI=1S/C21H26N4O4S2/c1-23-9-8-19(22)24-21(27)14-10-16(12-17(11-14)29-20(30)13-26)28-15-4-6-18(7-5-15)31-25(2)3/h4-12,20,23,26,30H,13H2,1-3H3,(H2,22,24,27)/b9-8-
InChIKeyDNYRWXACGIEVMU-HJWRWDBZSA-N
XLogP2.91
TPSA109.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 143211963
CID 143211963
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]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide
CID 143853396
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide
CID 143406466
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide
CID 143336293
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-[methyl(2-methylpropyl)amino]-6-phenoxypyridine-4-carboxamide
CID 143853407
methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
CID 143092261
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
CID 143391745
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]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 143406449
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen
CID 143406448
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide
CID 143853409

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide (CID 143151936) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(SN(C)C)cc2)cc(OC(S)CO)c1.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide?
The InChIKey is DNYRWXACGIEVMU-HJWRWDBZSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-23-9-8-19(22)24-21(27)14-10-16(12-17(11-14)29-20(30)13-26)28-15-4-6-18(7-5-15)31-25(2)3/h4-12,20,23,26,30H,13H2,1-3H3,(H2,22,24,27)/b9-8-.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide has a molecular weight of 462.60 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide is sourced from PubChem (CID 143151936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).