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

C13H16F3N3O3S — CID 86695355

IUPACtert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(s1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H16F3N3O3S/c1-12(2,3)22-11(21)18-10-17-7-4-5-19(6-8(7)23-10)9(20)13(14,15)16/h4-6H2,1-3H3,(H,17,18,21)
InChIKeyYCWQZZQXSZGKIY-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.94
Rot. Bonds1

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

tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (PubChem CID 86695355) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
PubChem CID86695355
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Nametert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(s1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H16F3N3O3S/c1-12(2,3)22-11(21)18-10-17-7-4-5-19(6-8(7)23-10)9(20)13(14,15)16/h4-6H2,1-3H3,(H,17,18,21)
InChIKeyYCWQZZQXSZGKIY-UHFFFAOYSA-N
XLogP2.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (CID 86695355) is tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(s1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
The InChIKey is YCWQZZQXSZGKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-12(2,3)22-11(21)18-10-17-7-4-5-19(6-8(7)23-10)9(20)13(14,15)16/h4-6H2,1-3H3,(H,17,18,21).
What are the key properties of tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate has a molecular weight of 351.35 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 86695355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).