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

C25H26N2O5S — CID 16560605

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

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 16560605) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 16560605
• Molecular Formula: C25H26N2O5S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.16
• IUPAC Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
• SMILES: CC(OC(=O)C1CCCCC1c1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H26N2O5S/c1-15(23(28)26-16-10-11-20-21(14-16)31-13-12-30-20)32-25(29)18-7-3-2-6-17(18)24-27-19-8-4-5-9-22(19)33-24/h4-5,8-11,14-15,17-18H,2-3,6-7,12-13H2,1H3,(H,26,28)
• InChIKey: UPJABHUSGSODFQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 16560605) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

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

The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is CC(OC(=O)C1CCCCC1c1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)OCCO2.

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

The InChIKey is UPJABHUSGSODFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-15(23(28)26-16-10-11-20-21(14-16)31-13-12-30-20)32-25(29)18-7-3-2-6-17(18)24-27-19-8-4-5-9-22(19)33-24/h4-5,8-11,14-15,17-18H,2-3,6-7,12-13H2,1H3,(H,26,28).

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

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 16560605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).