4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one

C33H35N5O4 — CID 174239455

About 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one

4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one (PubChem CID 174239455) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one
• PubChem CID: 174239455
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one
• SMILES: CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCNC(=O)C4)cc3)cc2)on1
• InChI: InChI=1S/C33H35N5O4/c1-24(41-32-4-2-3-19-40-32)33-35-16-18-38(33)22-29-20-30(42-36-29)28-13-11-26(12-14-28)6-5-25-7-9-27(10-8-25)21-37-17-15-34-31(39)23-37/h7-14,16,18,20,24,32H,2-4,15,17,19,21-23H2,1H3,(H,34,39)
• InChIKey: ONVDMWYVGFHPNF-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one?

The IUPAC name of 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one (CID 174239455) is 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one?

The canonical SMILES for 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one is CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCNC(=O)C4)cc3)cc2)on1.

What is the InChIKey of 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one?

The InChIKey is ONVDMWYVGFHPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-24(41-32-4-2-3-19-40-32)33-35-16-18-38(33)22-29-20-30(42-36-29)28-13-11-26(12-14-28)6-5-25-7-9-27(10-8-25)21-37-17-15-34-31(39)23-37/h7-14,16,18,20,24,32H,2-4,15,17,19,21-23H2,1H3,(H,34,39).

What are the key properties of 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one?

4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one has a molecular weight of 565.67 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 174239455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).