1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone

C31H41N5O3 — CID 175382680

About 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone

1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone (PubChem CID 175382680) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone
• PubChem CID: 175382680
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone
• SMILES: CCC1(c2nc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)CCN(C(C)=O)CC1
• InChI: InChI=1S/C31H41N5O3/c1-7-30(12-14-36(15-13-30)22(4)37)28-33-27(34-39-28)24-16-26(18-32-17-24)31(38,29(5)19-35(6)20-29)25-10-8-23(9-11-25)21(2)3/h8-11,16-18,21,38H,7,12-15,19-20H2,1-6H3
• InChIKey: KLWSLQNZIFTCSK-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone (CID 175382680) is 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone is CCC1(c2nc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)CCN(C(C)=O)CC1.

What is the InChIKey of 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone?

The InChIKey is KLWSLQNZIFTCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-7-30(12-14-36(15-13-30)22(4)37)28-33-27(34-39-28)24-16-26(18-32-17-24)31(38,29(5)19-35(6)20-29)25-10-8-23(9-11-25)21(2)3/h8-11,16-18,21,38H,7,12-15,19-20H2,1-6H3.

What are the key properties of 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone?

1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone has a molecular weight of 531.70 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 175382680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).