N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide

C17H21F3N2O2S — CID 58375961

IUPACN-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Sc2cc(C(F)(F)F)c(C)cc21
InChIInChI=1S/C17H21F3N2O2S/c1-5-14(23)21-6-7-22-12-8-10(2)11(17(18,19)20)9-13(12)25-16(3,4)15(22)24/h8-9H,5-7H2,1-4H3,(H,21,23)
InChIKeyJMLMLTVNDRMKGV-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.76
Rot. Bonds4

About N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide

N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide (PubChem CID 58375961) has the molecular formula C17H21F3N2O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide
PubChem CID58375961
Molecular FormulaC17H21F3N2O2S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC NameN-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Sc2cc(C(F)(F)F)c(C)cc21
InChIInChI=1S/C17H21F3N2O2S/c1-5-14(23)21-6-7-22-12-8-10(2)11(17(18,19)20)9-13(12)25-16(3,4)15(22)24/h8-9H,5-7H2,1-4H3,(H,21,23)
InChIKeyJMLMLTVNDRMKGV-UHFFFAOYSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide?
The IUPAC name of N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide (CID 58375961) is N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide.
What is the SMILES notation for N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide?
The canonical SMILES for N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide is CCC(=O)NCCN1C(=O)C(C)(C)Sc2cc(C(F)(F)F)c(C)cc21.
What is the InChIKey of N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide?
The InChIKey is JMLMLTVNDRMKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2S/c1-5-14(23)21-6-7-22-12-8-10(2)11(17(18,19)20)9-13(12)25-16(3,4)15(22)24/h8-9H,5-7H2,1-4H3,(H,21,23).
What are the key properties of N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide?
N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide has a molecular weight of 374.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2,6-trimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-4-yl]ethyl]propanamide is sourced from PubChem (CID 58375961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).