N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide

C22H24N2O4S — CID 56559724

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C22H24N2O4S/c1-23(15-16-6-7-18-19(14-16)28-12-11-27-18)21(25)8-9-22(26)24-10-13-29-20-5-3-2-4-17(20)24/h2-7,14H,8-13,15H2,1H3
InChIKeyUZKCSBNEJJKFKL-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.34
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide (PubChem CID 56559724) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide
PubChem CID56559724
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C22H24N2O4S/c1-23(15-16-6-7-18-19(14-16)28-12-11-27-18)21(25)8-9-22(26)24-10-13-29-20-5-3-2-4-17(20)24/h2-7,14H,8-13,15H2,1H3
InChIKeyUZKCSBNEJJKFKL-UHFFFAOYSA-N
XLogP3.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 8891480
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 56562441
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxo-N-(3-phenoxypropyl)butanamide
CID 56565403
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115139146
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxobutanamide
CID 56565462
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565324
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 17414825

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide (CID 56559724) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)CCC(=O)N1CCSc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide?
The InChIKey is UZKCSBNEJJKFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-23(15-16-6-7-18-19(14-16)28-12-11-27-18)21(25)8-9-22(26)24-10-13-29-20-5-3-2-4-17(20)24/h2-7,14H,8-13,15H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide has a molecular weight of 412.51 g/mol, XLogP of 3.34, 5 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)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 56559724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).