N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide

C20H22N2O5S — CID 55499228

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C20H22N2O5S/c1-21(14-15-6-7-18-19(12-15)27-10-9-26-18)20(23)16-4-2-5-17(13-16)22-8-3-11-28(22,24)25/h2,4-7,12-13H,3,8-11,14H2,1H3
InChIKeyRGXBPMDYVUKQRR-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.27
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide (PubChem CID 55499228) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
PubChem CID55499228
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C20H22N2O5S/c1-21(14-15-6-7-18-19(12-15)27-10-9-26-18)20(23)16-4-2-5-17(13-16)22-8-3-11-28(22,24)25/h2,4-7,12-13H,3,8-11,14H2,1H3
InChIKeyRGXBPMDYVUKQRR-UHFFFAOYSA-N
XLogP2.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222188
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 18591757
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 17409312
3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 18082586
3-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 8751965
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 35710064
N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
CID 97310886
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24548619
N-[2-(4-aminophenyl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 119549268
N-[1-(4-chlorophenyl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
CID 134004004

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide (CID 55499228) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide?
The InChIKey is RGXBPMDYVUKQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-21(14-15-6-7-18-19(12-15)27-10-9-26-18)20(23)16-4-2-5-17(13-16)22-8-3-11-28(22,24)25/h2,4-7,12-13H,3,8-11,14H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide has a molecular weight of 402.47 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide is sourced from PubChem (CID 55499228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).