2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

C21H27N3O3S — CID 139718977

IUPAC2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCN(C)CCN)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C21H27N3O3S/c1-23(11-10-22)12-13-27-18-9-8-15(26-3)14-16(18)20-21(25)24(2)17-6-4-5-7-19(17)28-20/h4-9,14,20H,10-13,22H2,1-3H3
InChIKeyIIOITRKZAZAZHM-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.77
Rot. Bonds8

About 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 139718977) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID139718977
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCN(C)CCN)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C21H27N3O3S/c1-23(11-10-22)12-13-27-18-9-8-15(26-3)14-16(18)20-21(25)24(2)17-6-4-5-7-19(17)28-20/h4-9,14,20H,10-13,22H2,1-3H3
InChIKeyIIOITRKZAZAZHM-UHFFFAOYSA-N
XLogP2.77
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14098979
2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 139718962
2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14098985
2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14099003
2-(2,5-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one
CID 14244693
2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 67919788
2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
CID 67919538
2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
CID 54554250
2-(4-methoxyphenyl)-4-methyl-1,4-benzothiazin-3-one
CID 14244691
2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 21284326
(E)-but-2-enedioic acid;7-chloro-2-[2-[5-[cyclohexyl(methyl)amino]pentoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 70418417
2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
CID 14098994

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (CID 139718977) is 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is COc1ccc(OCCN(C)CCN)c(C2Sc3ccccc3N(C)C2=O)c1.
What is the InChIKey of 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is IIOITRKZAZAZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-23(11-10-22)12-13-27-18-9-8-15(26-3)14-16(18)20-21(25)24(2)17-6-4-5-7-19(17)28-20/h4-9,14,20H,10-13,22H2,1-3H3.
What are the key properties of 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 401.53 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 139718977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).