3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C23H22N6O4 — CID 90491515

About 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 90491515) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 90491515
• Molecular Formula: C23H22N6O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.17
• IUPAC Name: 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1
• InChI: InChI=1S/C23H22N6O4/c30-20(14-29-17-3-1-2-4-18(17)32-23(29)31)28-11-9-27(10-12-28)19-8-7-16(13-24-19)21-25-22(33-26-21)15-5-6-15/h1-4,7-8,13,15H,5-6,9-12,14H2
• InChIKey: DKWIRPPWLHLIJB-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 110.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 90491515) is 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1.

What is the InChIKey of 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is DKWIRPPWLHLIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c30-20(14-29-17-3-1-2-4-18(17)32-23(29)31)28-11-9-27(10-12-28)19-8-7-16(13-24-19)21-25-22(33-26-21)15-5-6-15/h1-4,7-8,13,15H,5-6,9-12,14H2.

What are the key properties of 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 446.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 90491515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).