N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C21H21F3N2O4S — CID 42895174

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCOc1ccc(CN(C)C(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1OC
InChIInChI=1S/C21H21F3N2O4S/c1-26(11-12-4-6-15(29-2)16(8-12)30-3)19(27)10-18-20(28)25-14-9-13(21(22,23)24)5-7-17(14)31-18/h4-9,18H,10-11H2,1-3H3,(H,25,28)
InChIKeyFUIBGQSJDWBUNP-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.18
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 42895174) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID42895174
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCOc1ccc(CN(C)C(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1OC
InChIInChI=1S/C21H21F3N2O4S/c1-26(11-12-4-6-15(29-2)16(8-12)30-3)19(27)10-18-20(28)25-14-9-13(21(22,23)24)5-7-17(14)31-18/h4-9,18H,10-11H2,1-3H3,(H,25,28)
InChIKeyFUIBGQSJDWBUNP-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 9437479
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46667308
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 24565890
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
N-(2-methoxyphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1112331
N-(2-methoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2859533
N-(2,4-dimethoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2945465
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9182914
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9469771
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27824819
2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
CID 42927248

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 42895174) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is COc1ccc(CN(C)C(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is FUIBGQSJDWBUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-26(11-12-4-6-15(29-2)16(8-12)30-3)19(27)10-18-20(28)25-14-9-13(21(22,23)24)5-7-17(14)31-18/h4-9,18H,10-11H2,1-3H3,(H,25,28).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 454.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 42895174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).