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

C26H26N2O2 — CID 40615869

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

N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide (PubChem CID 40615869) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide
• PubChem CID: 40615869
• Molecular Formula: C26H26N2O2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.20
• IUPAC Name: N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(C)c(C)c4)c3)nc2c1
• InChI: InChI=1S/C26H26N2O2/c1-5-16(2)19-11-12-24-23(15-19)28-26(30-24)21-7-6-8-22(14-21)27-25(29)20-10-9-17(3)18(4)13-20/h6-16H,5H2,1-4H3,(H,27,29)/t16-/m0/s1
• InChIKey: UHVTZDJYZWDEGW-INIZCTEOSA-N
• XLogP: 6.88
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide (CID 40615869) is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide.

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

The canonical SMILES for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide is CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(C)c(C)c4)c3)nc2c1.

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

The InChIKey is UHVTZDJYZWDEGW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-5-16(2)19-11-12-24-23(15-19)28-26(30-24)21-7-6-8-22(14-21)27-25(29)20-10-9-17(3)18(4)13-20/h6-16H,5H2,1-4H3,(H,27,29)/t16-/m0/s1.

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

N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide has a molecular weight of 398.51 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3,4-dimethylbenzamide is sourced from PubChem (CID 40615869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).