tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate

C19H27F4N5O3S — CID 172594706

About tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 172594706) has the molecular formula C19H27F4N5O3S and a molecular weight of 481.52 g/mol. Its IUPAC name is tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 172594706
• Molecular Formula: C19H27F4N5O3S
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.18
• IUPAC Name: tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ncc(C(CN2CCC(F)(F)CC2)N2CC(F)(F)CNC2=O)s1
• InChI: InChI=1S/C19H27F4N5O3S/c1-17(2,3)31-16(30)26-14-24-8-13(32-14)12(9-27-6-4-18(20,21)5-7-27)28-11-19(22,23)10-25-15(28)29/h8,12H,4-7,9-11H2,1-3H3,(H,25,29)(H,24,26,30)
• InChIKey: GYHRYZDTDPTOEO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate (CID 172594706) is tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(CN2CCC(F)(F)CC2)N2CC(F)(F)CNC2=O)s1.

What is the InChIKey of tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is GYHRYZDTDPTOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F4N5O3S/c1-17(2,3)31-16(30)26-14-24-8-13(32-14)12(9-27-6-4-18(20,21)5-7-27)28-11-19(22,23)10-25-15(28)29/h8,12H,4-7,9-11H2,1-3H3,(H,25,29)(H,24,26,30).

What are the key properties of tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate?

tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 481.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 172594706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).