2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide

C30H32N6O4 — CID 167451620

About 2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide

2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide (PubChem CID 167451620) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide
• PubChem CID: 167451620
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide
• SMILES: C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CNCC(N)=O)nc3)cc2)on1
• InChI: InChI=1S/C30H32N6O4/c1-21(39-29-4-2-3-15-38-29)30-33-13-14-36(30)20-26-16-27(40-35-26)24-10-7-22(8-11-24)5-6-23-9-12-25(34-17-23)18-32-19-28(31)37/h7-14,16-17,21,29,32H,2-4,15,18-20H2,1H3,(H2,31,37)/t21-,29?/m0/s1
• InChIKey: XJLRWYNCNZCPLS-TYKNXJODSA-N
• XLogP: 3.56
• TPSA: 130.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide (CID 167451620) is 2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide.

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

The canonical SMILES for 2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CNCC(N)=O)nc3)cc2)on1.

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

The InChIKey is XJLRWYNCNZCPLS-TYKNXJODSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-21(39-29-4-2-3-15-38-29)30-33-13-14-36(30)20-26-16-27(40-35-26)24-10-7-22(8-11-24)5-6-23-9-12-25(34-17-23)18-32-19-28(31)37/h7-14,16-17,21,29,32H,2-4,15,18-20H2,1H3,(H2,31,37)/t21-,29?/m0/s1.

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

2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide has a molecular weight of 540.62 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]methylamino]acetamide is sourced from PubChem (CID 167451620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).