3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate

C33H32N3O7S- — CID 22127599

About 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate

3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate (PubChem CID 22127599) has the molecular formula C33H32N3O7S- and a molecular weight of 614.70 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 22127599
• Molecular Formula: C33H32N3O7S-
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.20
• IUPAC Name: 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate
• SMILES: COCCOc1c(COC2CN(C(=O)[O-])CCC2c2ccc(OCc3nc(-c4cccs4)no3)cc2)ccc2ccccc12
• InChI: InChI=1S/C33H33N3O7S/c1-39-16-17-40-31-24(9-8-22-5-2-3-6-27(22)31)20-42-28-19-36(33(37)38)15-14-26(28)23-10-12-25(13-11-23)41-21-30-34-32(35-43-30)29-7-4-18-44-29/h2-13,18,26,28H,14-17,19-21H2,1H3,(H,37,38)/p-1
• InChIKey: LZGYSFABRWWRLD-UHFFFAOYSA-M
• XLogP: 5.27
• TPSA: 119.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate (CID 22127599) is 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate is COCCOc1c(COC2CN(C(=O)[O-])CCC2c2ccc(OCc3nc(-c4cccs4)no3)cc2)ccc2ccccc12.

What is the InChIKey of 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is LZGYSFABRWWRLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33N3O7S/c1-39-16-17-40-31-24(9-8-22-5-2-3-6-27(22)31)20-42-28-19-36(33(37)38)15-14-26(28)23-10-12-25(13-11-23)41-21-30-34-32(35-43-30)29-7-4-18-44-29/h2-13,18,26,28H,14-17,19-21H2,1H3,(H,37,38)/p-1.

What are the key properties of 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate?

3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 614.70 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-methoxyethoxy)naphthalen-2-yl]methoxy]-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22127599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).