N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide

C26H25ClN2O3 — CID 27235913

About N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide

N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide (PubChem CID 27235913) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
• PubChem CID: 27235913
• Molecular Formula: C26H25ClN2O3
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.16
• IUPAC Name: N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4C)c3)nc2c1
• InChI: InChI=1S/C26H25ClN2O3/c1-4-16(2)18-8-10-24-22(14-18)29-26(32-24)19-6-5-7-21(13-19)28-25(30)15-31-23-11-9-20(27)12-17(23)3/h5-14,16H,4,15H2,1-3H3,(H,28,30)/t16-/m0/s1
• InChIKey: KEOZSIJALRTYNJ-INIZCTEOSA-N
• XLogP: 6.99
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide?

The IUPAC name of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide (CID 27235913) is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide.

What is the SMILES notation for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide?

The canonical SMILES for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide is CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4C)c3)nc2c1.

What is the InChIKey of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide?

The InChIKey is KEOZSIJALRTYNJ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-4-16(2)18-8-10-24-22(14-18)29-26(32-24)19-6-5-7-21(13-19)28-25(30)15-31-23-11-9-20(27)12-17(23)3/h5-14,16H,4,15H2,1-3H3,(H,28,30)/t16-/m0/s1.

What are the key properties of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide?

N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide has a molecular weight of 448.95 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide is sourced from PubChem (CID 27235913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).