2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C26H26N2O4S — CID 2465562

IUPAC2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C26H26N2O4S/c1-2-28(15-24(29)27-19-9-10-21-22(14-19)32-13-12-31-21)25(30)16-33-23-11-8-18-7-6-17-4-3-5-20(23)26(17)18/h3-5,8-11,14H,2,6-7,12-13,15-16H2,1H3,(H,27,29)
InChIKeyOTMCXROUHBBGOQ-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.29
Rot. Bonds7

About 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 2465562) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID2465562
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C26H26N2O4S/c1-2-28(15-24(29)27-19-9-10-21-22(14-19)32-13-12-31-21)25(30)16-33-23-11-8-18-7-6-17-4-3-5-20(23)26(17)18/h3-5,8-11,14H,2,6-7,12-13,15-16H2,1H3,(H,27,29)
InChIKeyOTMCXROUHBBGOQ-UHFFFAOYSA-N
XLogP4.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 43053112
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119179461
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
CID 119267292
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-ethylacetamide
CID 46554956
3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride
CID 120608076
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
3-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51158448
2-[[2-(3-bromophenoxy)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46603928
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
1-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylcyclopropane-1-carboxamide;hydrochloride
CID 119682005

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 2465562) is 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1ccc2c3c(cccc13)CC2.
What is the InChIKey of 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is OTMCXROUHBBGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-2-28(15-24(29)27-19-9-10-21-22(14-19)32-13-12-31-21)25(30)16-33-23-11-8-18-7-6-17-4-3-5-20(23)26(17)18/h3-5,8-11,14H,2,6-7,12-13,15-16H2,1H3,(H,27,29).
What are the key properties of 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 462.57 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 2465562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).