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

C28H27N5O4 — CID 167451600

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

5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide (PubChem CID 167451600) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide
• PubChem CID: 167451600
• Molecular Formula: C28H27N5O4
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.21
• IUPAC Name: 5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide
• SMILES: C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(C(N)=O)nc3)cc2)on1
• InChI: InChI=1S/C28H27N5O4/c1-19(36-26-4-2-3-15-35-26)28-30-13-14-33(28)18-23-16-25(37-32-23)22-10-7-20(8-11-22)5-6-21-9-12-24(27(29)34)31-17-21/h7-14,16-17,19,26H,2-4,15,18H2,1H3,(H2,29,34)/t19-,26?/m0/s1
• InChIKey: VGDHJVKAYMRZSS-SXMXNQBWSA-N
• XLogP: 4.08
• TPSA: 118.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	4.08
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 5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide?

The IUPAC name of 5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide (CID 167451600) is 5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide.

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

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

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

The InChIKey is VGDHJVKAYMRZSS-SXMXNQBWSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-19(36-26-4-2-3-15-35-26)28-30-13-14-33(28)18-23-16-25(37-32-23)22-10-7-20(8-11-22)5-6-21-9-12-24(27(29)34)31-17-21/h7-14,16-17,19,26H,2-4,15,18H2,1H3,(H2,29,34)/t19-,26?/m0/s1.

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

5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 167451600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).