3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal

C21H28N4O5S — CID 129310065

About 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal

3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal (PubChem CID 129310065) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal.

Molecular Properties

• Compound Name: 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal
• PubChem CID: 129310065
• Molecular Formula: C21H28N4O5S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.18
• IUPAC Name: 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal
• SMILES: CS(=O)(=O)c1ccc(OCCC2C[C@@H]2C2CCN(c3nc(CCC=O)no3)CC2)nc1
• InChI: InChI=1S/C21H28N4O5S/c1-31(27,28)17-4-5-20(22-14-17)29-12-8-16-13-18(16)15-6-9-25(10-7-15)21-23-19(24-30-21)3-2-11-26/h4-5,11,14-16,18H,2-3,6-10,12-13H2,1H3/t16?,18-/m1/s1
• InChIKey: NJTALOYBMVZULK-UHUGOGIASA-N
• XLogP: 2.32
• TPSA: 115.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal?

The IUPAC name of 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal (CID 129310065) is 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal.

What is the SMILES notation for 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal?

The canonical SMILES for 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal is CS(=O)(=O)c1ccc(OCCC2C[C@@H]2C2CCN(c3nc(CCC=O)no3)CC2)nc1.

What is the InChIKey of 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal?

The InChIKey is NJTALOYBMVZULK-UHUGOGIASA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-31(27,28)17-4-5-20(22-14-17)29-12-8-16-13-18(16)15-6-9-25(10-7-15)21-23-19(24-30-21)3-2-11-26/h4-5,11,14-16,18H,2-3,6-10,12-13H2,1H3/t16?,18-/m1/s1.

What are the key properties of 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal?

3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal has a molecular weight of 448.55 g/mol, XLogP of 2.32, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[(1R)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]propanal is sourced from PubChem (CID 129310065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).