5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole

C30H39N5O3 — CID 171521435

About 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole

5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 171521435) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
• PubChem CID: 171521435
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
• SMILES: C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CCCCN3CCN(C)CC3)cc2)on1
• InChI: InChI=1S/C30H39N5O3/c1-24(37-29-9-5-7-21-36-29)30-31-14-16-35(30)23-27-22-28(38-32-27)26-12-10-25(11-13-26)8-4-3-6-15-34-19-17-33(2)18-20-34/h10-14,16,22,24,29H,3,5-7,9,15,17-21,23H2,1-2H3/t24-,29?/m0/s1
• InChIKey: VABCPXZOEWHQJH-CTLOQAHHSA-N
• XLogP: 4.57
• TPSA: 68.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?

The IUPAC name of 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole (CID 171521435) is 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole.

What is the SMILES notation for 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?

The canonical SMILES for 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CCCCN3CCN(C)CC3)cc2)on1.

What is the InChIKey of 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?

The InChIKey is VABCPXZOEWHQJH-CTLOQAHHSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-24(37-29-9-5-7-21-36-29)30-31-14-16-35(30)23-27-22-28(38-32-27)26-12-10-25(11-13-26)8-4-3-6-15-34-19-17-33(2)18-20-34/h10-14,16,22,24,29H,3,5-7,9,15,17-21,23H2,1-2H3/t24-,29?/m0/s1.

What are the key properties of 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?

5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 517.67 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 171521435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).