1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone

C20H17Cl3N2O3 — CID 55767021

About 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone

1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone (PubChem CID 55767021) has the molecular formula C20H17Cl3N2O3 and a molecular weight of 439.73 g/mol. Its IUPAC name is 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
• PubChem CID: 55767021
• Molecular Formula: C20H17Cl3N2O3
• Molecular Weight: 439.73 g/mol
• Exact Mass: 438.03
• IUPAC Name: 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
• SMILES: O=C(COc1cc(Cl)ccc1Cl)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
• InChI: InChI=1S/C20H17Cl3N2O3/c21-13-2-4-17-16(9-13)24-20(28-17)12-5-7-25(8-6-12)19(26)11-27-18-10-14(22)1-3-15(18)23/h1-4,9-10,12H,5-8,11H2
• InChIKey: NJBIFNWEUFHDRX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.73
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?

The IUPAC name of 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone (CID 55767021) is 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone.

What is the SMILES notation for 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?

The canonical SMILES for 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone is O=C(COc1cc(Cl)ccc1Cl)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.

What is the InChIKey of 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?

The InChIKey is NJBIFNWEUFHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N2O3/c21-13-2-4-17-16(9-13)24-20(28-17)12-5-7-25(8-6-12)19(26)11-27-18-10-14(22)1-3-15(18)23/h1-4,9-10,12H,5-8,11H2.

What are the key properties of 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?

1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone has a molecular weight of 439.73 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone is sourced from PubChem (CID 55767021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).