2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide

C21H23F3N2O2S — CID 166133153

IUPAC2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN1Sc2cc(OC)ccc2-c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H23F3N2O2S/c1-4-14(5-2)25-20(27)12-26-18-9-6-13(21(22,23)24)10-17(18)16-8-7-15(28-3)11-19(16)29-26/h6-11,14H,4-5,12H2,1-3H3,(H,25,27)
InChIKeyIAZHKNKWTBSSCB-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.51
Rot. Bonds6

About 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide

2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide (PubChem CID 166133153) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide
PubChem CID166133153
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN1Sc2cc(OC)ccc2-c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H23F3N2O2S/c1-4-14(5-2)25-20(27)12-26-18-9-6-13(21(22,23)24)10-17(18)16-8-7-15(28-3)11-19(16)29-26/h6-11,14H,4-5,12H2,1-3H3,(H,25,27)
InChIKeyIAZHKNKWTBSSCB-UHFFFAOYSA-N
XLogP5.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide
CID 166133013
2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376583
(2R)-2-(3-methoxyphenoxy)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 92681503
N-[(2R)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103919761
2-(4-methoxyphenoxy)-N-pentan-3-ylacetamide
CID 877838
2-[(4-methoxyphenyl)methylamino]-N-pentan-3-ylacetamide
CID 60673041
3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 67361234
N-pentan-3-yl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4795699
N-(2,4-dimethoxyphenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 24615039
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 7887676
2-(6-methoxy-2,3-dioxoindol-1-yl)-N-propan-2-ylacetamide
CID 61357088
2-[2-(aminomethyl)-5-methoxyphenoxy]-N-pentan-3-ylacetamide
CID 61486869

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide (CID 166133153) is 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CN1Sc2cc(OC)ccc2-c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide?
The InChIKey is IAZHKNKWTBSSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-4-14(5-2)25-20(27)12-26-18-9-6-13(21(22,23)24)10-17(18)16-8-7-15(28-3)11-19(16)29-26/h6-11,14H,4-5,12H2,1-3H3,(H,25,27).
What are the key properties of 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide?
2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide has a molecular weight of 424.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 166133153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).