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

C18H15F3N2S — CID 68824801

IUPAC6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC(F)(F)c1ccc(-c2nc3c(s2)CCN(C2=CC=C2)CC3)cc1
InChIInChI=1S/C18H15F3N2S/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/h1-7H,8-11H2
InChIKeyNLTXRURWDAJCSL-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.68
Rot. Bonds2

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

6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 68824801) has the molecular formula C18H15F3N2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID68824801
Molecular FormulaC18H15F3N2S
Molecular Weight348.39 g/mol
Exact Mass348.09
IUPAC Name6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC(F)(F)c1ccc(-c2nc3c(s2)CCN(C2=CC=C2)CC3)cc1
InChIInChI=1S/C18H15F3N2S/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/h1-7H,8-11H2
InChIKeyNLTXRURWDAJCSL-UHFFFAOYSA-N
XLogP4.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 68824801) is 6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is FC(F)(F)c1ccc(-c2nc3c(s2)CCN(C2=CC=C2)CC3)cc1.
What is the InChIKey of 6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is NLTXRURWDAJCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2S/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/h1-7H,8-11H2.
What are the key properties of 6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 348.39 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclobutadienyl)-2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 68824801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).