tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate

C19H18F2N4O4S — CID 91433615

IUPACtert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate
SMILESCC(=O)Nc1nc2ccc(Oc3cc(NC(=O)OC(C)(C)C)c(F)cc3F)nc2s1
InChIInChI=1S/C19H18F2N4O4S/c1-9(26)22-17-23-12-5-6-15(25-16(12)30-17)28-14-8-13(10(20)7-11(14)21)24-18(27)29-19(2,3)4/h5-8H,1-4H3,(H,24,27)(H,22,23,26)
InChIKeyOVPXKRKTBYIVSF-UHFFFAOYSA-N
MW436.44 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate

tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate (PubChem CID 91433615) has the molecular formula C19H18F2N4O4S and a molecular weight of 436.44 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate
PubChem CID91433615
Molecular FormulaC19H18F2N4O4S
Molecular Weight436.44 g/mol
Exact Mass436.10
IUPAC Nametert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate
SMILESCC(=O)Nc1nc2ccc(Oc3cc(NC(=O)OC(C)(C)C)c(F)cc3F)nc2s1
InChIInChI=1S/C19H18F2N4O4S/c1-9(26)22-17-23-12-5-6-15(25-16(12)30-17)28-14-8-13(10(20)7-11(14)21)24-18(27)29-19(2,3)4/h5-8H,1-4H3,(H,24,27)(H,22,23,26)
InChIKeyOVPXKRKTBYIVSF-UHFFFAOYSA-N
XLogP5.07
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate (CID 91433615) is tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate is CC(=O)Nc1nc2ccc(Oc3cc(NC(=O)OC(C)(C)C)c(F)cc3F)nc2s1.
What is the InChIKey of tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate?
The InChIKey is OVPXKRKTBYIVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O4S/c1-9(26)22-17-23-12-5-6-15(25-16(12)30-17)28-14-8-13(10(20)7-11(14)21)24-18(27)29-19(2,3)4/h5-8H,1-4H3,(H,24,27)(H,22,23,26).
What are the key properties of tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate?
tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate has a molecular weight of 436.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate is sourced from PubChem (CID 91433615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).