N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

C21H20N2O4S — CID 3239015

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCn1c(=O)cc(SCC(=O)NCC2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-23-16-7-3-2-6-15(16)19(10-21(23)25)28-13-20(24)22-11-14-12-26-17-8-4-5-9-18(17)27-14/h2-10,14H,11-13H2,1H3,(H,22,24)
InChIKeyYXJGQVYYPWQLJM-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.59
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide (PubChem CID 3239015) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
PubChem CID3239015
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCn1c(=O)cc(SCC(=O)NCC2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-23-16-7-3-2-6-15(16)19(10-21(23)25)28-13-20(24)22-11-14-12-26-17-8-4-5-9-18(17)27-14/h2-10,14H,11-13H2,1H3,(H,22,24)
InChIKeyYXJGQVYYPWQLJM-UHFFFAOYSA-N
XLogP2.59
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide with MolForge

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Related Compounds

N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3538174
9-(1-pentylpiperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42605457
9-(1-isopentylpiperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42606718
9-(1-propylpiperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42606720
9-(1-(2-methoxyethyl)piperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42606833
9-(piperidin-3-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42606948
9-(1-methylpiperidin-3-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42606950
9-(1-methylpyrrolidin-3-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42606952
9-(1-propylpiperidin-3-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42606954
9-(1-ethylpiperidin-3-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42607057
9-(1-ethylpyrrolidin-3-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42607059
9-(1-benzylpiperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one
CID 42607061

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide (CID 3239015) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide is Cn1c(=O)cc(SCC(=O)NCC2COc3ccccc3O2)c2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The InChIKey is YXJGQVYYPWQLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-23-16-7-3-2-6-15(16)19(10-21(23)25)28-13-20(24)22-11-14-12-26-17-8-4-5-9-18(17)27-14/h2-10,14H,11-13H2,1H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide has a molecular weight of 396.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3239015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).