N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide

C20H21NO5S2 — CID 7706594

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C2SCCS2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO5S2/c1-23-17-10-13(20-27-8-9-28-20)2-4-15(17)26-12-19(22)21-14-3-5-16-18(11-14)25-7-6-24-16/h2-5,10-11,20H,6-9,12H2,1H3,(H,21,22)
InChIKeyNBQDPGSKQQSZEW-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.96
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide (PubChem CID 7706594) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide
PubChem CID7706594
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C2SCCS2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO5S2/c1-23-17-10-13(20-27-8-9-28-20)2-4-15(17)26-12-19(22)21-14-3-5-16-18(11-14)25-7-6-24-16/h2-5,10-11,20H,6-9,12H2,1H3,(H,21,22)
InChIKeyNBQDPGSKQQSZEW-UHFFFAOYSA-N
XLogP3.96
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyanophenyl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide
CID 7706398
2-(4-cyano-2-methoxyphenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 16511665
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 24683432
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931678
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 110370718
2-(2-bromo-4-methylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1363827
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 2994045
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66525721
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide (CID 7706594) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide is COc1cc(C2SCCS2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide?
The InChIKey is NBQDPGSKQQSZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-23-17-10-13(20-27-8-9-28-20)2-4-15(17)26-12-19(22)21-14-3-5-16-18(11-14)25-7-6-24-16/h2-5,10-11,20H,6-9,12H2,1H3,(H,21,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide has a molecular weight of 419.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 7706594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).