tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate

C18H16F3N3O2S — CID 168854115

IUPACtert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(-c3cc(F)ccc3C(F)F)nc2s1
InChIInChI=1S/C18H16F3N3O2S/c1-18(2,3)26-17(25)24-16-23-13-7-6-12(22-15(13)27-16)11-8-9(19)4-5-10(11)14(20)21/h4-8,14H,1-3H3,(H,23,24,25)
InChIKeyAGDIVGYDKSIWDO-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.78
Rot. Bonds3

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

tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate (PubChem CID 168854115) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
PubChem CID168854115
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Nametert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(-c3cc(F)ccc3C(F)F)nc2s1
InChIInChI=1S/C18H16F3N3O2S/c1-18(2,3)26-17(25)24-16-23-13-7-6-12(22-15(13)27-16)11-8-9(19)4-5-10(11)14(20)21/h4-8,14H,1-3H3,(H,23,24,25)
InChIKeyAGDIVGYDKSIWDO-UHFFFAOYSA-N
XLogP5.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
CID 139522190
tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate
CID 91433615
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
CID 72554024
tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
CID 86667225
tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
CID 137332820
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
CID 139512334
tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973661
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
CID 73098567
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate (CID 168854115) is tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2ccc(-c3cc(F)ccc3C(F)F)nc2s1.
What is the InChIKey of tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?
The InChIKey is AGDIVGYDKSIWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-18(2,3)26-17(25)24-16-23-13-7-6-12(22-15(13)27-16)11-8-9(19)4-5-10(11)14(20)21/h4-8,14H,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?
tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate has a molecular weight of 395.41 g/mol, XLogP of 5.78, 3 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-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 168854115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).