2-aminobenzoxazole, 26

C₂₆H₂₆ClN₅O₄ — CID 11341153

About 2-aminobenzoxazole, 26

2-aminobenzoxazole, 26 (PubChem CID 11341153) has the molecular formula C₂₆H₂₆ClN₅O₄ and a molecular weight of 507.98 g/mol. Its IUPAC name is 4-[[2-[4-chloro-3-(piperidin-4-ylmethoxy)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 2-aminobenzoxazole, 26
• PubChem CID: 11341153
• Molecular Formula: C₂₆H₂₆ClN₅O₄
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.17
• IUPAC Name: 4-[[2-[4-chloro-3-(piperidin-4-ylmethoxy)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCC5CCNCC5)c4)nc3c2)ccn1
• InChI: InChI=1S/C26H26ClN5O4/c1-28-25(33)22-14-19(8-11-30-22)35-18-3-5-23-21(13-18)32-26(36-23)31-17-2-4-20(27)24(12-17)34-15-16-6-9-29-10-7-16/h2-5,8,11-14,16,29H,6-7,9-10,15H2,1H3,(H,28,33)(H,31,32)
• InChIKey: BTZADJMCMGCPTD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoxazole, 26?

The IUPAC name of 2-aminobenzoxazole, 26 (CID 11341153) is 4-[[2-[4-chloro-3-(piperidin-4-ylmethoxy)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 2-aminobenzoxazole, 26?

The canonical SMILES for 2-aminobenzoxazole, 26 is CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCC5CCNCC5)c4)nc3c2)ccn1.

What is the InChIKey of 2-aminobenzoxazole, 26?

The InChIKey is BTZADJMCMGCPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4/c1-28-25(33)22-14-19(8-11-30-22)35-18-3-5-23-21(13-18)32-26(36-23)31-17-2-4-20(27)24(12-17)34-15-16-6-9-29-10-7-16/h2-5,8,11-14,16,29H,6-7,9-10,15H2,1H3,(H,28,33)(H,31,32).

What are the key properties of 2-aminobenzoxazole, 26?

2-aminobenzoxazole, 26 has a molecular weight of 507.98 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminobenzoxazole, 26 is sourced from PubChem (CID 11341153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11341153 — identifiers, structure, computed properties (public domain)

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