6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

C17H25F3N2OS — CID 145451300

IUPAC6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C17H25F3N2OS/c18-17(19,20)12-23-16-21-14-7-10-22(11-8-15(14)24-16)9-6-13-4-2-1-3-5-13/h13H,1-12H2
InChIKeyPXEMZLUOBQSYSP-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.46
Rot. Bonds5

About 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 145451300) has the molecular formula C17H25F3N2OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID145451300
Molecular FormulaC17H25F3N2OS
Molecular Weight362.46 g/mol
Exact Mass362.16
IUPAC Name6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C17H25F3N2OS/c18-17(19,20)12-23-16-21-14-7-10-22(11-8-15(14)24-16)9-6-13-4-2-1-3-5-13/h13H,1-12H2
InChIKeyPXEMZLUOBQSYSP-UHFFFAOYSA-N
XLogP4.46
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 145451300) is 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is FC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is PXEMZLUOBQSYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2OS/c18-17(19,20)12-23-16-21-14-7-10-22(11-8-15(14)24-16)9-6-13-4-2-1-3-5-13/h13H,1-12H2.
What are the key properties of 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 362.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 145451300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).