2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone

C21H22N2O3S — CID 4752978

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CN(C1=NCCCS1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O3S/c1-15-5-2-3-6-17(15)18(24)14-23(21-22-9-4-12-27-21)16-7-8-19-20(13-16)26-11-10-25-19/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyPXOFLOAGBKHLMB-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.95
Rot. Bonds4

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone

2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone (PubChem CID 4752978) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone
PubChem CID4752978
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CN(C1=NCCCS1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O3S/c1-15-5-2-3-6-17(15)18(24)14-23(21-22-9-4-12-27-21)16-7-8-19-20(13-16)26-11-10-25-19/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyPXOFLOAGBKHLMB-UHFFFAOYSA-N
XLogP3.95
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone (CID 4752978) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)CN(C1=NCCCS1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone?
The InChIKey is PXOFLOAGBKHLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15-5-2-3-6-17(15)18(24)14-23(21-22-9-4-12-27-21)16-7-8-19-20(13-16)26-11-10-25-19/h2-3,5-8,13H,4,9-12,14H2,1H3.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone has a molecular weight of 382.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 4752978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).