N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide

C23H27N3O5S — CID 143336318

IUPACN-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc3c(c2)OCCCS3)cc(C(=O)/N=C(N)/C=C\N)c1
InChIInChI=1S/C23H27N3O5S/c1-15(14-28-2)30-18-10-16(23(27)26-22(25)6-7-24)11-19(12-18)31-17-4-5-21-20(13-17)29-8-3-9-32-21/h4-7,10-13,15H,3,8-9,14,24H2,1-2H3,(H2,25,26,27)/b7-6-
InChIKeyRFUUBNCYMLLYHR-SREVYHEPSA-N
MW457.55 g/mol
LogP3.74
Rot. Bonds8

About N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide

N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide (PubChem CID 143336318) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide.

Molecular Properties

Compound NameN-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide
PubChem CID143336318
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc3c(c2)OCCCS3)cc(C(=O)/N=C(N)/C=C\N)c1
InChIInChI=1S/C23H27N3O5S/c1-15(14-28-2)30-18-10-16(23(27)26-22(25)6-7-24)11-19(12-18)31-17-4-5-21-20(13-17)29-8-3-9-32-21/h4-7,10-13,15H,3,8-9,14,24H2,1-2H3,(H2,25,26,27)/b7-6-
InChIKeyRFUUBNCYMLLYHR-SREVYHEPSA-N
XLogP3.74
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.74
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
3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide
CID 143336263
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-[(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-(ethylamino)prop-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
CID 143336323
[(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium
CID 143336341
methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
CID 143092261
tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate
CID 143336258
methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate
CID 76586819
CID 143211963
CID 143211963
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(3-methylphenoxy)benzamide
CID 141115227
4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide
CID 143092217

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide?
The IUPAC name of 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) is N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide.
What is the SMILES notation for N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide?
The canonical SMILES for N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide is COCC(C)Oc1cc(Oc2ccc3c(c2)OCCCS3)cc(C(=O)/N=C(N)/C=C\N)c1.
What is the InChIKey of N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide?
The InChIKey is RFUUBNCYMLLYHR-SREVYHEPSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15(14-28-2)30-18-10-16(23(27)26-22(25)6-7-24)11-19(12-18)31-17-4-5-21-20(13-17)29-8-3-9-32-21/h4-7,10-13,15H,3,8-9,14,24H2,1-2H3,(H2,25,26,27)/b7-6-.
What are the key properties of N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide?
N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide has a molecular weight of 457.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide is sourced from PubChem (CID 143336318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).