N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide

C26H26N2O5 — CID 54858591

About N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide

N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 54858591) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 54858591
• Molecular Formula: C26H26N2O5
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)Nc2ccc(Cc3nc4cc(C)c(C)cc4o3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C26H26N2O5/c1-15-10-20-21(11-16(15)2)33-24(28-20)12-17-6-8-19(9-7-17)27-26(29)18-13-22(30-3)25(32-5)23(14-18)31-4/h6-11,13-14H,12H2,1-5H3,(H,27,29)
• InChIKey: NAHATYQQTPYSAC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 82.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide (CID 54858591) is N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(Cc3nc4cc(C)c(C)cc4o3)cc2)cc(OC)c1OC.

What is the InChIKey of N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide?

The InChIKey is NAHATYQQTPYSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-15-10-20-21(11-16(15)2)33-24(28-20)12-17-6-8-19(9-7-17)27-26(29)18-13-22(30-3)25(32-5)23(14-18)31-4/h6-11,13-14H,12H2,1-5H3,(H,27,29).

What are the key properties of N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide?

N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 446.50 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 54858591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).