N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide

C25H24N2O4S — CID 92868308

IUPACN-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
SMILESCOc1ccc(C2=Nc3ccccc3S[C@H]2CC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H24N2O4S/c1-29-18-11-8-16(9-12-18)25-23(32-22-7-5-4-6-19(22)27-25)15-24(28)26-17-10-13-20(30-2)21(14-17)31-3/h4-14,23H,15H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyWBDMZYKHCUENPJ-QHCPKHFHSA-N
MW448.54 g/mol
LogP5.34
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide

N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 92868308) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
PubChem CID92868308
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
SMILESCOc1ccc(C2=Nc3ccccc3S[C@H]2CC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H24N2O4S/c1-29-18-11-8-16(9-12-18)25-23(32-22-7-5-4-6-19(22)27-25)15-24(28)26-17-10-13-20(30-2)21(14-17)31-3/h4-14,23H,15H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyWBDMZYKHCUENPJ-QHCPKHFHSA-N
XLogP5.34
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[(2R)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
CID 92700482
N-(2,4-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
CID 22426780
N-(3,4-dimethoxyphenyl)-2-[(5S)-4-oxo-2-(phenoxymethyl)-1,3-thiazol-5-yl]acetamide
CID 9419565
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55439430
N-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110371709
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222891
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622182
N-(2,5-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1289338
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
N-(3,4-dimethoxyphenyl)-3-hydroxypropanamide
CID 94259640
N-(3,4-dimethoxyphenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]acetamide
CID 20888892

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide (CID 92868308) is N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide is COc1ccc(C2=Nc3ccccc3S[C@H]2CC(=O)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is WBDMZYKHCUENPJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-29-18-11-8-16(9-12-18)25-23(32-22-7-5-4-6-19(22)27-25)15-24(28)26-17-10-13-20(30-2)21(14-17)31-3/h4-14,23H,15H2,1-3H3,(H,26,28)/t23-/m0/s1.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 448.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 92868308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).