tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate

C28H34N4O6 — CID 86593903

About tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate (PubChem CID 86593903) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate
• PubChem CID: 86593903
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate
• SMILES: COc1ccc(-c2nc(C(=O)N3CCCCC3)oc2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cn1
• InChI: InChI=1S/C28H34N4O6/c1-28(2,3)38-27(34)29-14-17-36-21-11-8-19(9-12-21)24-23(20-10-13-22(35-4)30-18-20)31-25(37-24)26(33)32-15-6-5-7-16-32/h8-13,18H,5-7,14-17H2,1-4H3,(H,29,34)
• InChIKey: GBRSMFSVVBIDFX-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate (CID 86593903) is tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate is COc1ccc(-c2nc(C(=O)N3CCCCC3)oc2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cn1.

What is the InChIKey of tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate?

The InChIKey is GBRSMFSVVBIDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-28(2,3)38-27(34)29-14-17-36-21-11-8-19(9-12-21)24-23(20-10-13-22(35-4)30-18-20)31-25(37-24)26(33)32-15-6-5-7-16-32/h8-13,18H,5-7,14-17H2,1-4H3,(H,29,34).

What are the key properties of tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate?

tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate has a molecular weight of 522.60 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 86593903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).