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

C19H28F2N2OS — CID 145451541

IUPAC6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC1(F)CC(Oc2nc3c(s2)CCN(CCC2CCCCC2)CC3)C1
InChIInChI=1S/C19H28F2N2OS/c20-19(21)12-15(13-19)24-18-22-16-7-10-23(11-8-17(16)25-18)9-6-14-4-2-1-3-5-14/h14-15H,1-13H2
InChIKeyNVWDCEJBZXRINJ-UHFFFAOYSA-N
MW370.51 g/mol
LogP4.69
Rot. Bonds5

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

6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 145451541) has the molecular formula C19H28F2N2OS and a molecular weight of 370.51 g/mol. Its IUPAC name is 6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID145451541
Molecular FormulaC19H28F2N2OS
Molecular Weight370.51 g/mol
Exact Mass370.19
IUPAC Name6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESFC1(F)CC(Oc2nc3c(s2)CCN(CCC2CCCCC2)CC3)C1
InChIInChI=1S/C19H28F2N2OS/c20-19(21)12-15(13-19)24-18-22-16-7-10-23(11-8-17(16)25-18)9-6-14-4-2-1-3-5-14/h14-15H,1-13H2
InChIKeyNVWDCEJBZXRINJ-UHFFFAOYSA-N
XLogP4.69
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.69
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-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 145451541) is 6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is FC1(F)CC(Oc2nc3c(s2)CCN(CCC2CCCCC2)CC3)C1.
What is the InChIKey of 6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is NVWDCEJBZXRINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N2OS/c20-19(21)12-15(13-19)24-18-22-16-7-10-23(11-8-17(16)25-18)9-6-14-4-2-1-3-5-14/h14-15H,1-13H2.
What are the key properties of 6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-(2-cyclohexylethyl)-2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 370.51 g/mol, XLogP of 4.69, 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-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 145451541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).