N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide

C19H21NO3S — CID 7976669

IUPACN-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21NO3S/c1-20(13-15-6-3-2-4-7-15)19(21)14-24-16-8-9-17-18(12-16)23-11-5-10-22-17/h2-4,6-9,12H,5,10-11,13-14H2,1H3
InChIKeySAEMRNLCZPWGCI-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.60
Rot. Bonds5

About N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide

N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide (PubChem CID 7976669) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide
PubChem CID7976669
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21NO3S/c1-20(13-15-6-3-2-4-7-15)19(21)14-24-16-8-9-17-18(12-16)23-11-5-10-22-17/h2-4,6-9,12H,5,10-11,13-14H2,1H3
InChIKeySAEMRNLCZPWGCI-UHFFFAOYSA-N
XLogP3.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 30510206
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide
CID 17410782
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 7976548
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
CID 115167257
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115139146
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
[2-[benzyl(methyl)amino]-2-oxoethyl] morpholine-4-carbodithioate
CID 87047530
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7976705
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide
CID 34284353

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide (CID 7976669) is N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide is CN(Cc1ccccc1)C(=O)CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide?
The InChIKey is SAEMRNLCZPWGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-20(13-15-6-3-2-4-7-15)19(21)14-24-16-8-9-17-18(12-16)23-11-5-10-22-17/h2-4,6-9,12H,5,10-11,13-14H2,1H3.
What are the key properties of N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide?
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide has a molecular weight of 343.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 7976669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).