2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one

C32H40N2O5S — CID 70428300

IUPAC2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCCCN(C)CCc2ccc(OC)c(OC)c2)c(C2(C)Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C32H40N2O5S/c1-32(31(35)34(3)26-11-7-8-12-30(26)40-32)25-22-24(36-4)14-16-27(25)39-20-10-9-18-33(2)19-17-23-13-15-28(37-5)29(21-23)38-6/h7-8,11-16,21-22H,9-10,17-20H2,1-6H3
InChIKeyXWMXOMBQKVYOJM-UHFFFAOYSA-N
MW564.75 g/mol
LogP6.03
Rot. Bonds13

About 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one

2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one (PubChem CID 70428300) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one
PubChem CID70428300
Molecular FormulaC32H40N2O5S
Molecular Weight564.75 g/mol
Exact Mass564.27
IUPAC Name2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCCCN(C)CCc2ccc(OC)c(OC)c2)c(C2(C)Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C32H40N2O5S/c1-32(31(35)34(3)26-11-7-8-12-30(26)40-32)25-22-24(36-4)14-16-27(25)39-20-10-9-18-33(2)19-17-23-13-15-28(37-5)29(21-23)38-6/h7-8,11-16,21-22H,9-10,17-20H2,1-6H3
InChIKeyXWMXOMBQKVYOJM-UHFFFAOYSA-N
XLogP6.03
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one
CID 54329407
2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride
CID 23317460
2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one
CID 67937255
2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one
CID 88522138
2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride
CID 88522137
2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,4-benzothiazin-3-one;oxalic acid
CID 67937168
(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride
CID 67937155
2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 21284326
(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
CID 7343338
2-[2-[2-[2-aminoethyl(methyl)amino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 139718977
2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 14099003

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one (CID 70428300) is 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one is COc1ccc(OCCCCN(C)CCc2ccc(OC)c(OC)c2)c(C2(C)Sc3ccccc3N(C)C2=O)c1.
What is the InChIKey of 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one?
The InChIKey is XWMXOMBQKVYOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-32(31(35)34(3)26-11-7-8-12-30(26)40-32)25-22-24(36-4)14-16-27(25)39-20-10-9-18-33(2)19-17-23-13-15-28(37-5)29(21-23)38-6/h7-8,11-16,21-22H,9-10,17-20H2,1-6H3.
What are the key properties of 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one?
2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one has a molecular weight of 564.75 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 70428300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).