tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate

C21H33F2N3O3S — CID 138671072

IUPACtert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCc3sc(OCC(F)F)nc3C2)CC1
InChIInChI=1S/C21H33F2N3O3S/c1-21(2,3)29-19(27)24-15-6-4-14(5-7-15)8-10-26-11-9-17-16(12-26)25-20(30-17)28-13-18(22)23/h14-15,18H,4-13H2,1-3H3,(H,24,27)
InChIKeyJOPJAFYSMVIQCK-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate (PubChem CID 138671072) has the molecular formula C21H33F2N3O3S and a molecular weight of 445.58 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate
PubChem CID138671072
Molecular FormulaC21H33F2N3O3S
Molecular Weight445.58 g/mol
Exact Mass445.22
IUPAC Nametert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCc3sc(OCC(F)F)nc3C2)CC1
InChIInChI=1S/C21H33F2N3O3S/c1-21(2,3)29-19(27)24-15-6-4-14(5-7-15)8-10-26-11-9-17-16(12-26)25-20(30-17)28-13-18(22)23/h14-15,18H,4-13H2,1-3H3,(H,24,27)
InChIKeyJOPJAFYSMVIQCK-UHFFFAOYSA-N
XLogP4.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate (CID 138671072) is tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCN2CCc3sc(OCC(F)F)nc3C2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is JOPJAFYSMVIQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O3S/c1-21(2,3)29-19(27)24-15-6-4-14(5-7-15)8-10-26-11-9-17-16(12-26)25-20(30-17)28-13-18(22)23/h14-15,18H,4-13H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 445.58 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 138671072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).