tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide

C25H32F6N6O4S2 — CID 164993471

IUPACtert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1CCc2snc(C(=O)NCCC(F)(F)F)c2C1.O=C(NCCC(F)(F)F)c1nsc2c1CNCC2
InChIInChI=1S/C15H20F3N3O3S.C10H12F3N3OS/c1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18;11-10(12,13)2-4-15-9(17)8-6-5-14-3-1-7(6)18-16-8/h4-8H2,1-3H3,(H,19,22);14H,1-5H2,(H,15,17)
InChIKeyHEXQTFWHRDIEOZ-UHFFFAOYSA-N
MW658.69 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide

tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 164993471) has the molecular formula C25H32F6N6O4S2 and a molecular weight of 658.69 g/mol. Its IUPAC name is tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide
PubChem CID164993471
Molecular FormulaC25H32F6N6O4S2
Molecular Weight658.69 g/mol
Exact Mass658.18
IUPAC Nametert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1CCc2snc(C(=O)NCCC(F)(F)F)c2C1.O=C(NCCC(F)(F)F)c1nsc2c1CNCC2
InChIInChI=1S/C15H20F3N3O3S.C10H12F3N3OS/c1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18;11-10(12,13)2-4-15-9(17)8-6-5-14-3-1-7(6)18-16-8/h4-8H2,1-3H3,(H,19,22);14H,1-5H2,(H,15,17)
InChIKeyHEXQTFWHRDIEOZ-UHFFFAOYSA-N
XLogP4.59
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.69
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide (CID 164993471) is tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide is CC(C)(C)OC(=O)N1CCc2snc(C(=O)NCCC(F)(F)F)c2C1.O=C(NCCC(F)(F)F)c1nsc2c1CNCC2.
What is the InChIKey of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is HEXQTFWHRDIEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3S.C10H12F3N3OS/c1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18;11-10(12,13)2-4-15-9(17)8-6-5-14-3-1-7(6)18-16-8/h4-8H2,1-3H3,(H,19,22);14H,1-5H2,(H,15,17).
What are the key properties of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide?
tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 658.69 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 164993471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).