tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate

C16H22F3N3O3S — CID 155155194

IUPACtert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2snc(C(=O)CNCCC(F)(F)F)c2C1
InChIInChI=1S/C16H22F3N3O3S/c1-15(2,3)25-14(24)22-7-4-12-10(9-22)13(21-26-12)11(23)8-20-6-5-16(17,18)19/h20H,4-9H2,1-3H3
InChIKeyVOHSWWVIOOPPQU-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.16
Rot. Bonds5

About tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 155155194) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate
PubChem CID155155194
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Nametert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2snc(C(=O)CNCCC(F)(F)F)c2C1
InChIInChI=1S/C16H22F3N3O3S/c1-15(2,3)25-14(24)22-7-4-12-10(9-22)13(21-26-12)11(23)8-20-6-5-16(17,18)19/h20H,4-9H2,1-3H3
InChIKeyVOHSWWVIOOPPQU-UHFFFAOYSA-N
XLogP3.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate (CID 155155194) is tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2snc(C(=O)CNCCC(F)(F)F)c2C1.
What is the InChIKey of tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is VOHSWWVIOOPPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-15(2,3)25-14(24)22-7-4-12-10(9-22)13(21-26-12)11(23)8-20-6-5-16(17,18)19/h20H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3,3,3-trifluoropropylamino)acetyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 155155194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).