[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C26H28N2O5S — CID 16560626

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 16560626) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 16560626
• Molecular Formula: C26H28N2O5S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.17
• IUPAC Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
• SMILES: CC(NC(=O)COC(=O)C1CCCCC1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H28N2O5S/c1-16(17-10-11-21-22(14-17)32-13-12-31-21)27-24(29)15-33-26(30)19-7-3-2-6-18(19)25-28-20-8-4-5-9-23(20)34-25/h4-5,8-11,14,16,18-19H,2-3,6-7,12-13,15H2,1H3,(H,27,29)
• InChIKey: YYZXEOZJGKESAQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 16560626) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?

The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is CC(NC(=O)COC(=O)C1CCCCC1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?

The InChIKey is YYZXEOZJGKESAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-16(17-10-11-21-22(14-17)32-13-12-31-21)27-24(29)15-33-26(30)19-7-3-2-6-18(19)25-28-20-8-4-5-9-23(20)34-25/h4-5,8-11,14,16,18-19H,2-3,6-7,12-13,15H2,1H3,(H,27,29).

What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 16560626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).