1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone

C22H24F2N2O2S — CID 177184024

About 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone

1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone (PubChem CID 177184024) has the molecular formula C22H24F2N2O2S and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone.

Molecular Properties

• Compound Name: 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone
• PubChem CID: 177184024
• Molecular Formula: C22H24F2N2O2S
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.15
• IUPAC Name: 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone
• SMILES: CC1CN(C(=O)C23CCC(C2)C3)CC(c2nc(-c3ccccc3C(F)F)cs2)O1
• InChI: InChI=1S/C22H24F2N2O2S/c1-13-10-26(21(27)22-7-6-14(8-22)9-22)11-18(28-13)20-25-17(12-29-20)15-4-2-3-5-16(15)19(23)24/h2-5,12-14,18-19H,6-11H2,1H3
• InChIKey: YQMMXUCGUXGQRF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone?

The IUPAC name of 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone (CID 177184024) is 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone.

What is the SMILES notation for 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone?

The canonical SMILES for 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone is CC1CN(C(=O)C23CCC(C2)C3)CC(c2nc(-c3ccccc3C(F)F)cs2)O1.

What is the InChIKey of 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone?

The InChIKey is YQMMXUCGUXGQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2S/c1-13-10-26(21(27)22-7-6-14(8-22)9-22)11-18(28-13)20-25-17(12-29-20)15-4-2-3-5-16(15)19(23)24/h2-5,12-14,18-19H,6-11H2,1H3.

What are the key properties of 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone?

1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone has a molecular weight of 418.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bicyclo[2.1.1]hexanyl-[2-[4-[2-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 177184024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).