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

C18H27F3N2OS — CID 145451777

IUPAC6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC(F)(F)CCOc1nc2c(s1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C18H27F3N2OS/c19-18(20,21)9-13-24-17-22-15-7-11-23(12-8-16(15)25-17)10-6-14-4-2-1-3-5-14/h14H,1-13H2
InChIKeyIDMDAFIMYQTFNK-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.85
Rot. Bonds6

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

6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 145451777) has the molecular formula C18H27F3N2OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID145451777
Molecular FormulaC18H27F3N2OS
Molecular Weight376.49 g/mol
Exact Mass376.18
IUPAC Name6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC(F)(F)CCOc1nc2c(s1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C18H27F3N2OS/c19-18(20,21)9-13-24-17-22-15-7-11-23(12-8-16(15)25-17)10-6-14-4-2-1-3-5-14/h14H,1-13H2
InChIKeyIDMDAFIMYQTFNK-UHFFFAOYSA-N
XLogP4.85
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.85
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-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 145451777) is 6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is FC(F)(F)CCOc1nc2c(s1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is IDMDAFIMYQTFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2OS/c19-18(20,21)9-13-24-17-22-15-7-11-23(12-8-16(15)25-17)10-6-14-4-2-1-3-5-14/h14H,1-13H2.
What are the key properties of 6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 376.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 145451777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).