(2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane

C11H14BrF3N2OS — CID 166243697

IUPAC(2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane
SMILESC[C@@H]1CCN(c2nc(C(F)(F)F)c(Br)s2)C[C@H](C)O1
InChIInChI=1S/C11H14BrF3N2OS/c1-6-3-4-17(5-7(2)18-6)10-16-8(9(12)19-10)11(13,14)15/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeySYJXHRKTNJGOMT-RQJHMYQMSA-N
MW359.21 g/mol
LogP3.93
Rot. Bonds1

About (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane

(2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane (PubChem CID 166243697) has the molecular formula C11H14BrF3N2OS and a molecular weight of 359.21 g/mol. Its IUPAC name is (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name(2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane
PubChem CID166243697
Molecular FormulaC11H14BrF3N2OS
Molecular Weight359.21 g/mol
Exact Mass358.00
IUPAC Name(2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane
SMILESC[C@@H]1CCN(c2nc(C(F)(F)F)c(Br)s2)C[C@H](C)O1
InChIInChI=1S/C11H14BrF3N2OS/c1-6-3-4-17(5-7(2)18-6)10-16-8(9(12)19-10)11(13,14)15/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeySYJXHRKTNJGOMT-RQJHMYQMSA-N
XLogP3.93
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane?
The IUPAC name of (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane (CID 166243697) is (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane.
What is the SMILES notation for (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane?
The canonical SMILES for (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane is C[C@@H]1CCN(c2nc(C(F)(F)F)c(Br)s2)C[C@H](C)O1.
What is the InChIKey of (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane?
The InChIKey is SYJXHRKTNJGOMT-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H14BrF3N2OS/c1-6-3-4-17(5-7(2)18-6)10-16-8(9(12)19-10)11(13,14)15/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane?
(2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane has a molecular weight of 359.21 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-4-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,7-dimethyl-1,4-oxazepane is sourced from PubChem (CID 166243697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).