6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

C18H19F3N2S — CID 11858210

IUPAC6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC(F)(F)c1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C18H19F3N2S/c19-18(20,21)13-6-4-12(5-7-13)17-22-15-8-10-23(14-2-1-3-14)11-9-16(15)24-17/h4-7,14H,1-3,8-11H2
InChIKeyNKXWJIQQHXTQEG-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.78
Rot. Bonds2

About 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 11858210) has the molecular formula C18H19F3N2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID11858210
Molecular FormulaC18H19F3N2S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC(F)(F)c1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C18H19F3N2S/c19-18(20,21)13-6-4-12(5-7-13)17-22-15-8-10-23(14-2-1-3-14)11-9-16(15)24-17/h4-7,14H,1-3,8-11H2
InChIKeyNKXWJIQQHXTQEG-UHFFFAOYSA-N
XLogP4.78
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 11858210) is 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is FC(F)(F)c1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cc1.
What is the InChIKey of 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is NKXWJIQQHXTQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2S/c19-18(20,21)13-6-4-12(5-7-13)17-22-15-8-10-23(14-2-1-3-14)11-9-16(15)24-17/h4-7,14H,1-3,8-11H2.
What are the key properties of 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 352.43 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 11858210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).