1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

C26H36N4O3 — CID 70856262

About 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (PubChem CID 70856262) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• PubChem CID: 70856262
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• SMILES: CC(C)c1noc(N2CCC(C3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)cc3)CC2)n1
• InChI: InChI=1S/C26H36N4O3/c1-18(2)25-27-26(33-28-25)30-13-8-20(9-14-30)23-17-21(23)10-15-32-22-6-4-19(5-7-22)16-24(31)29-11-3-12-29/h4-7,18,20-21,23H,3,8-17H2,1-2H3/t21-,23?/m1/s1
• InChIKey: DDDMTMQDXBMXGH-FKHAVUOCSA-N
• XLogP: 4.29
• TPSA: 71.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The IUPAC name of 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (CID 70856262) is 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The canonical SMILES for 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is CC(C)c1noc(N2CCC(C3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)cc3)CC2)n1.

What is the InChIKey of 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The InChIKey is DDDMTMQDXBMXGH-FKHAVUOCSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-18(2)25-27-26(33-28-25)30-13-8-20(9-14-30)23-17-21(23)10-15-32-22-6-4-19(5-7-22)16-24(31)29-11-3-12-29/h4-7,18,20-21,23H,3,8-17H2,1-2H3/t21-,23?/m1/s1.

What are the key properties of 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone has a molecular weight of 452.60 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 70856262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).