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

C18H28F2N2OS — CID 145451534

IUPAC6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C18H28F2N2OS/c1-18(19,20)13-23-17-21-15-8-11-22(12-9-16(15)24-17)10-7-14-5-3-2-4-6-14/h14H,2-13H2,1H3
InChIKeyYTNIYZVQUUSJJV-UHFFFAOYSA-N
MW358.50 g/mol
LogP4.55
Rot. Bonds6

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

6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 145451534) has the molecular formula C18H28F2N2OS and a molecular weight of 358.50 g/mol. Its IUPAC name is 6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID145451534
Molecular FormulaC18H28F2N2OS
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC Name6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C18H28F2N2OS/c1-18(19,20)13-23-17-21-15-8-11-22(12-9-16(15)24-17)10-7-14-5-3-2-4-6-14/h14H,2-13H2,1H3
InChIKeyYTNIYZVQUUSJJV-UHFFFAOYSA-N
XLogP4.55
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.55
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-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 145451534) is 6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is CC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is YTNIYZVQUUSJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2OS/c1-18(19,20)13-23-17-21-15-8-11-22(12-9-16(15)24-17)10-7-14-5-3-2-4-6-14/h14H,2-13H2,1H3.
What are the key properties of 6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 358.50 g/mol, XLogP of 4.55, 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-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 145451534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).