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

C17H24F2N4O3S — CID 172594724

IUPACtert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(CC2CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C17H24F2N4O3S/c1-16(2,3)26-15(25)22-13-20-7-12(27-13)11(6-10-4-5-10)23-9-17(18,19)8-21-14(23)24/h7,10-11H,4-6,8-9H2,1-3H3,(H,21,24)(H,20,22,25)
InChIKeyFFOQXUVJIBPINT-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.99
Rot. Bonds5

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

tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 172594724) has the molecular formula C17H24F2N4O3S and a molecular weight of 402.47 g/mol. Its IUPAC name is tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID172594724
Molecular FormulaC17H24F2N4O3S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Nametert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(CC2CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C17H24F2N4O3S/c1-16(2,3)26-15(25)22-13-20-7-12(27-13)11(6-10-4-5-10)23-9-17(18,19)8-21-14(23)24/h7,10-11H,4-6,8-9H2,1-3H3,(H,21,24)(H,20,22,25)
InChIKeyFFOQXUVJIBPINT-UHFFFAOYSA-N
XLogP3.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate (CID 172594724) is tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(CC2CC2)N2CC(F)(F)CNC2=O)s1.
What is the InChIKey of tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is FFOQXUVJIBPINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O3S/c1-16(2,3)26-15(25)22-13-20-7-12(27-13)11(6-10-4-5-10)23-9-17(18,19)8-21-14(23)24/h7,10-11H,4-6,8-9H2,1-3H3,(H,21,24)(H,20,22,25).
What are the key properties of tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 402.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-cyclopropyl-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 172594724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).