4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid

C13H21F3N2O3S — CID 86706259

IUPAC4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCCC1CCCC2SCCC(N)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2OS.C2HF3O2/c1-2-8-4-3-5-10-13(8)11(14)9(12)6-7-15-10;3-2(4,5)1(6)7/h8-10H,2-7,12H2,1H3;(H,6,7)
InChIKeyAIMJLOFQQWXUET-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.20
Rot. Bonds1

About 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid

4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 86706259) has the molecular formula C13H21F3N2O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID86706259
Molecular FormulaC13H21F3N2O3S
Molecular Weight342.38 g/mol
Exact Mass342.12
IUPAC Name4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCCC1CCCC2SCCC(N)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2OS.C2HF3O2/c1-2-8-4-3-5-10-13(8)11(14)9(12)6-7-15-10;3-2(4,5)1(6)7/h8-10H,2-7,12H2,1H3;(H,6,7)
InChIKeyAIMJLOFQQWXUET-UHFFFAOYSA-N
XLogP2.20
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid 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 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid (CID 86706259) is 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid is CCC1CCCC2SCCC(N)C(=O)N12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is AIMJLOFQQWXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS.C2HF3O2/c1-2-8-4-3-5-10-13(8)11(14)9(12)6-7-15-10;3-2(4,5)1(6)7/h8-10H,2-7,12H2,1H3;(H,6,7).
What are the key properties of 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid?
4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 342.38 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86706259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).