N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

C20H19NO5S2 — CID 7744175

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)COc1ccc(C3SCCS3)cc1)OCO2
InChIInChI=1S/C20H19NO5S2/c1-12(22)15-8-17-18(26-11-25-17)9-16(15)21-19(23)10-24-14-4-2-13(3-5-14)20-27-6-7-28-20/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,23)
InChIKeyVHXKMKBDNPIMBW-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.11
Rot. Bonds6

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 7744175) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
PubChem CID7744175
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)COc1ccc(C3SCCS3)cc1)OCO2
InChIInChI=1S/C20H19NO5S2/c1-12(22)15-8-17-18(26-11-25-17)9-16(15)21-19(23)10-24-14-4-2-13(3-5-14)20-27-6-7-28-20/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,23)
InChIKeyVHXKMKBDNPIMBW-UHFFFAOYSA-N
XLogP4.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 4802367
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide
CID 42989727
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
CID 18076867
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 18170352
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
CID 9428504
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(2-methoxyphenyl)acetamide
CID 17397411
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 146380030
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18170344
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-tert-butylphenoxy)acetamide
CID 32996399
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799081
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-benzylphenoxy)acetamide
CID 7924582
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
CID 29242319

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 7744175) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is CC(=O)c1cc2c(cc1NC(=O)COc1ccc(C3SCCS3)cc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The InChIKey is VHXKMKBDNPIMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-12(22)15-8-17-18(26-11-25-17)9-16(15)21-19(23)10-24-14-4-2-13(3-5-14)20-27-6-7-28-20/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,23).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 417.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 7744175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).