N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

C20H22N2O5S — CID 18591757

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCC(NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O5S/c1-14(15-6-7-18-19(13-15)27-10-9-26-18)21-20(23)16-4-2-5-17(12-16)22-8-3-11-28(22,24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,21,23)
InChIKeyNMLDEVYGIHOCAW-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.49
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 18591757) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID18591757
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCC(NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O5S/c1-14(15-6-7-18-19(13-15)27-10-9-26-18)21-20(23)16-4-2-5-17(12-16)22-8-3-11-28(22,24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,21,23)
InChIKeyNMLDEVYGIHOCAW-UHFFFAOYSA-N
XLogP2.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[1-(4-methylphenyl)ethyl]benzamide
CID 46586730
N-[1-(4-tert-butylphenyl)ethyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 132664679
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]benzamide
CID 42333076
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 25493244
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
CID 55499228
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9258695
(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
CID 119194008
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 55790801

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (CID 18591757) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is CC(NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is NMLDEVYGIHOCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14(15-6-7-18-19(13-15)27-10-9-26-18)21-20(23)16-4-2-5-17(12-16)22-8-3-11-28(22,24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,21,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 402.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 18591757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).