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

C15H17F3N2O2S — CID 2973011

IUPACN-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCC(C)CNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C15H17F3N2O2S/c1-8(2)7-19-13(21)6-12-14(22)20-10-5-9(15(16,17)18)3-4-11(10)23-12/h3-5,8,12H,6-7H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyHUHJUWDMPDVUQC-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.28
Rot. Bonds4

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

N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 2973011) has the molecular formula C15H17F3N2O2S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID2973011
Molecular FormulaC15H17F3N2O2S
Molecular Weight346.37 g/mol
Exact Mass346.10
IUPAC NameN-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCC(C)CNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C15H17F3N2O2S/c1-8(2)7-19-13(21)6-12-14(22)20-10-5-9(15(16,17)18)3-4-11(10)23-12/h3-5,8,12H,6-7H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyHUHJUWDMPDVUQC-UHFFFAOYSA-N
XLogP3.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 2973011) is N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is CC(C)CNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is HUHJUWDMPDVUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2S/c1-8(2)7-19-13(21)6-12-14(22)20-10-5-9(15(16,17)18)3-4-11(10)23-12/h3-5,8,12H,6-7H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 346.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 2973011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).