tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H26N2O4S — CID 166935190

About tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166935190) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 166935190
• Molecular Formula: C25H26N2O4S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.16
• IUPAC Name: tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cccc3c2OC(c2nc4ccccc4s2)CO3)CC1
• InChI: InChI=1S/C25H26N2O4S/c1-25(2,3)31-24(28)27-13-11-16(12-14-27)17-7-6-9-19-22(17)30-20(15-29-19)23-26-18-8-4-5-10-21(18)32-23/h4-11,20H,12-15H2,1-3H3
• InChIKey: QEBWNFDFQQSFJE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166935190) is tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc3c2OC(c2nc4ccccc4s2)CO3)CC1.

What is the InChIKey of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is QEBWNFDFQQSFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-25(2,3)31-24(28)27-13-11-16(12-14-27)17-7-6-9-19-22(17)30-20(15-29-19)23-26-18-8-4-5-10-21(18)32-23/h4-11,20H,12-15H2,1-3H3.

What are the key properties of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166935190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).