2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide

C21H25BrN2O3S — CID 45135909

IUPAC2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCCS2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H24N2O3S.BrH/c1-15-5-8-17(9-6-15)23(21-22-11-4-12-27-21)14-18(24)16-7-10-19(25-2)20(13-16)26-3;/h5-10,13H,4,11-12,14H2,1-3H3;1H
InChIKeyCLKXIFYVVNRDSW-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.77
Rot. Bonds6

About 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide

2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide (PubChem CID 45135909) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
PubChem CID45135909
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)CN(C2=NCCCS2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H24N2O3S.BrH/c1-15-5-8-17(9-6-15)23(21-22-11-4-12-27-21)14-18(24)16-7-10-19(25-2)20(13-16)26-3;/h5-10,13H,4,11-12,14H2,1-3H3;1H
InChIKeyCLKXIFYVVNRDSW-UHFFFAOYSA-N
XLogP4.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide
CID 45123587
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45135989
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methoxyanilino]-1-(4-fluorophenyl)ethanone
CID 5302012
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2,5-dimethoxyanilino]-1-(4-ethoxyphenyl)ethanone
CID 4751163
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]-1-(2,4-dimethylphenyl)ethanone
CID 44788888
1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136201
1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135900
1-(4-chlorophenyl)-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]ethanone
CID 45135434
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
CID 4751477
2-[3,4-dimethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(2-methylphenyl)ethanone;hydrobromide
CID 56686110
1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one
CID 14210673
1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 44663108

Frequently Asked Questions

What is the IUPAC name of 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide (CID 45135909) is 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide is Br.COc1ccc(C(=O)CN(C2=NCCCS2)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide?
The InChIKey is CLKXIFYVVNRDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S.BrH/c1-15-5-8-17(9-6-15)23(21-22-11-4-12-27-21)14-18(24)16-7-10-19(25-2)20(13-16)26-3;/h5-10,13H,4,11-12,14H2,1-3H3;1H.
What are the key properties of 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide?
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide has a molecular weight of 465.41 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methylanilino]-1-(3,4-dimethoxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 45135909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).