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

C20H25ClN2O3S — CID 68698246

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

tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 68698246) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• PubChem CID: 68698246
• Molecular Formula: C20H25ClN2O3S
• Molecular Weight: 408.95 g/mol
• Exact Mass: 408.13
• IUPAC Name: tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(OCCCCl)cc3)sc2C1
• InChI: InChI=1S/C20H25ClN2O3S/c1-20(2,3)26-19(24)23-11-9-16-17(13-23)27-18(22-16)14-5-7-15(8-6-14)25-12-4-10-21/h5-8H,4,9-13H2,1-3H3
• InChIKey: LOPVEKASJNEEDR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.95
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 68698246) is tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(OCCCCl)cc3)sc2C1.

What is the InChIKey of tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The InChIKey is LOPVEKASJNEEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-20(2,3)26-19(24)23-11-9-16-17(13-23)27-18(22-16)14-5-7-15(8-6-14)25-12-4-10-21/h5-8H,4,9-13H2,1-3H3.

What are the key properties of tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 408.95 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 68698246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).