2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride

C30H37ClN2O6S — CID 21284326

IUPAC2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCOc1ccc(OCCCCN(C)CCOc2ccc(OC)c(OC)c2)c(C2Sc3ccccc3NC2=O)c1.Cl
InChIInChI=1S/C30H36N2O6S.ClH/c1-32(16-18-37-22-12-14-26(35-3)27(20-22)36-4)15-7-8-17-38-25-13-11-21(34-2)19-23(25)29-30(33)31-24-9-5-6-10-28(24)39-29;/h5-6,9-14,19-20,29H,7-8,15-18H2,1-4H3,(H,31,33);1H
InChIKeyWPGNXTVWANEDQT-UHFFFAOYSA-N
MW589.15 g/mol
LogP6.09
Rot. Bonds14

About 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride

2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 21284326) has the molecular formula C30H37ClN2O6S and a molecular weight of 589.15 g/mol. Its IUPAC name is 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride
PubChem CID21284326
Molecular FormulaC30H37ClN2O6S
Molecular Weight589.15 g/mol
Exact Mass588.21
IUPAC Name2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCOc1ccc(OCCCCN(C)CCOc2ccc(OC)c(OC)c2)c(C2Sc3ccccc3NC2=O)c1.Cl
InChIInChI=1S/C30H36N2O6S.ClH/c1-32(16-18-37-22-12-14-26(35-3)27(20-22)36-4)15-7-8-17-38-25-13-11-21(34-2)19-23(25)29-30(33)31-24-9-5-6-10-28(24)39-29;/h5-6,9-14,19-20,29H,7-8,15-18H2,1-4H3,(H,31,33);1H
InChIKeyWPGNXTVWANEDQT-UHFFFAOYSA-N
XLogP6.09
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.15
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14098979
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-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 139718977
2-[2-[3-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 67919788
(11R)-11-(2,5-dimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 1128092
2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
CID 54554250
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
(2R)-2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one
CID 101013502
2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one
CID 70428300
2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one
CID 54329407
3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine
CID 123564367

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride (CID 21284326) is 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride is COc1ccc(OCCCCN(C)CCOc2ccc(OC)c(OC)c2)c(C2Sc3ccccc3NC2=O)c1.Cl.
What is the InChIKey of 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is WPGNXTVWANEDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6S.ClH/c1-32(16-18-37-22-12-14-26(35-3)27(20-22)36-4)15-7-8-17-38-25-13-11-21(34-2)19-23(25)29-30(33)31-24-9-5-6-10-28(24)39-29;/h5-6,9-14,19-20,29H,7-8,15-18H2,1-4H3,(H,31,33);1H.
What are the key properties of 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 589.15 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 21284326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).