N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

C26H24N2O4 — CID 41330611

About N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 41330611) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 41330611
• Molecular Formula: C26H24N2O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.17
• IUPAC Name: N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1
• InChI: InChI=1S/C26H24N2O4/c1-4-15(2)17-7-9-22-21(11-17)28-26(32-22)19-6-5-16(3)20(12-19)27-25(29)18-8-10-23-24(13-18)31-14-30-23/h5-13,15H,4,14H2,1-3H3,(H,27,29)/t15-/m1/s1
• InChIKey: RQKNTRVYNNSULG-OAHLLOKOSA-N
• XLogP: 6.30
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (CID 41330611) is N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1.

What is the InChIKey of N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is RQKNTRVYNNSULG-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-4-15(2)17-7-9-22-21(11-17)28-26(32-22)19-6-5-16(3)20(12-19)27-25(29)18-8-10-23-24(13-18)31-14-30-23/h5-13,15H,4,14H2,1-3H3,(H,27,29)/t15-/m1/s1.

What are the key properties of N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 41330611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).