6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one

C20H25F3N2OS — CID 59485334

IUPAC6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one
SMILESCCCN(C1=NC(=O)C2CC(C)(C)CCC2S1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N2OS/c1-4-11-25(14-7-5-13(6-8-14)20(21,22)23)18-24-17(26)15-12-19(2,3)10-9-16(15)27-18/h5-8,15-16H,4,9-12H2,1-3H3
InChIKeyPIGKEUPQTXDCNX-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.75
Rot. Bonds3

About 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one

6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one (PubChem CID 59485334) has the molecular formula C20H25F3N2OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one
PubChem CID59485334
Molecular FormulaC20H25F3N2OS
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one
SMILESCCCN(C1=NC(=O)C2CC(C)(C)CCC2S1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N2OS/c1-4-11-25(14-7-5-13(6-8-14)20(21,22)23)18-24-17(26)15-12-19(2,3)10-9-16(15)27-18/h5-8,15-16H,4,9-12H2,1-3H3
InChIKeyPIGKEUPQTXDCNX-UHFFFAOYSA-N
XLogP5.75
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one 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 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one?
The IUPAC name of 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one (CID 59485334) is 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one.
What is the SMILES notation for 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one?
The canonical SMILES for 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one is CCCN(C1=NC(=O)C2CC(C)(C)CCC2S1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one?
The InChIKey is PIGKEUPQTXDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2OS/c1-4-11-25(14-7-5-13(6-8-14)20(21,22)23)18-24-17(26)15-12-19(2,3)10-9-16(15)27-18/h5-8,15-16H,4,9-12H2,1-3H3.
What are the key properties of 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one?
6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one has a molecular weight of 398.49 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one is sourced from PubChem (CID 59485334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).