2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine

C25H26F3N3O3S2 — CID 18334441

IUPAC2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine
SMILESCc1ccc2c(c1C)N(CCNCc1ccccc1CNOOSC(F)(F)F)c1ccccc1S2=O
InChIInChI=1S/C25H26F3N3O3S2/c1-17-11-12-23-24(18(17)2)31(21-9-5-6-10-22(21)36(23)32)14-13-29-15-19-7-3-4-8-20(19)16-30-33-34-35-25(26,27)28/h3-12,29-30H,13-16H2,1-2H3
InChIKeyOUZBWSFDXBFHGJ-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.83
Rot. Bonds10

About 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine

2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine (PubChem CID 18334441) has the molecular formula C25H26F3N3O3S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine
PubChem CID18334441
Molecular FormulaC25H26F3N3O3S2
Molecular Weight537.63 g/mol
Exact Mass537.14
IUPAC Name2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine
SMILESCc1ccc2c(c1C)N(CCNCc1ccccc1CNOOSC(F)(F)F)c1ccccc1S2=O
InChIInChI=1S/C25H26F3N3O3S2/c1-17-11-12-23-24(18(17)2)31(21-9-5-6-10-22(21)36(23)32)14-13-29-15-19-7-3-4-8-20(19)16-30-33-34-35-25(26,27)28/h3-12,29-30H,13-16H2,1-2H3
InChIKeyOUZBWSFDXBFHGJ-UHFFFAOYSA-N
XLogP5.83
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine (CID 18334441) is 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine is Cc1ccc2c(c1C)N(CCNCc1ccccc1CNOOSC(F)(F)F)c1ccccc1S2=O.
What is the InChIKey of 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine?
The InChIKey is OUZBWSFDXBFHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3S2/c1-17-11-12-23-24(18(17)2)31(21-9-5-6-10-22(21)36(23)32)14-13-29-15-19-7-3-4-8-20(19)16-30-33-34-35-25(26,27)28/h3-12,29-30H,13-16H2,1-2H3.
What are the key properties of 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine?
2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine has a molecular weight of 537.63 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(trifluoromethylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 18334441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).