N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide

C20H22N2O3S — CID 5082088

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)NN=Cc2cccc3c2OCCO3)c1
InChIInChI=1S/C20H22N2O3S/c1-14-8-15(2)10-16(9-14)12-26-13-19(23)22-21-11-17-4-3-5-18-20(17)25-7-6-24-18/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,22,23)
InChIKeyNBAYFGJJPRNZGF-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.46
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide (PubChem CID 5082088) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
PubChem CID5082088
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)NN=Cc2cccc3c2OCCO3)c1
InChIInChI=1S/C20H22N2O3S/c1-14-8-15(2)10-16(9-14)12-26-13-19(23)22-21-11-17-4-3-5-18-20(17)25-7-6-24-18/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,22,23)
InChIKeyNBAYFGJJPRNZGF-UHFFFAOYSA-N
XLogP3.46
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838076
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663638
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 94838596
ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate
CID 45109131
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661069
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 2272601
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850650
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137172339
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126139493
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850653
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 43878679

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide (CID 5082088) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide is Cc1cc(C)cc(CSCC(=O)NN=Cc2cccc3c2OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The InChIKey is NBAYFGJJPRNZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14-8-15(2)10-16(9-14)12-26-13-19(23)22-21-11-17-4-3-5-18-20(17)25-7-6-24-18/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,22,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide has a molecular weight of 370.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 5082088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).