(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid

C16H21F3N2O4S — CID 127021871

IUPAC(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)NC[C@H]2CCN(Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c17-19(18)14-7-9-16(8-6-13(14)10-15-19)11-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-15H,6-11H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyFEGCOJKAMXVIHR-DTPOWOMPSA-N
MW394.42 g/mol
LogP1.83
Rot. Bonds2

About (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid

(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 127021871) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID127021871
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)NC[C@H]2CCN(Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c17-19(18)14-7-9-16(8-6-13(14)10-15-19)11-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-15H,6-11H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyFEGCOJKAMXVIHR-DTPOWOMPSA-N
XLogP1.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 127021871) is (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)NC[C@H]2CCN(Cc3ccccc3)CC[C@H]21.
What is the InChIKey of (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is FEGCOJKAMXVIHR-DTPOWOMPSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2HF3O2/c17-19(18)14-7-9-16(8-6-13(14)10-15-19)11-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-15H,6-11H2;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 394.42 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).