3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide

C27H28N2O3 — CID 40864969

About 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide

3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 40864969) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
• PubChem CID: 40864969
• Molecular Formula: C27H28N2O3
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.21
• IUPAC Name: 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
• SMILES: CC[C@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)c1
• InChI: InChI=1S/C27H28N2O3/c1-5-18(4)31-23-8-6-7-21(15-23)26(30)28-22-13-14-25-24(16-22)29-27(32-25)20-11-9-19(10-12-20)17(2)3/h6-18H,5H2,1-4H3,(H,28,30)/t18-/m0/s1
• InChIKey: NWHLATQWVRKNKQ-SFHVURJKSA-N
• XLogP: 7.05
• 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	428.53
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide?

The IUPAC name of 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide (CID 40864969) is 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide.

What is the SMILES notation for 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide?

The canonical SMILES for 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide is CC[C@H](C)Oc1cccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)c1.

What is the InChIKey of 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide?

The InChIKey is NWHLATQWVRKNKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-5-18(4)31-23-8-6-7-21(15-23)26(30)28-22-13-14-25-24(16-22)29-27(32-25)20-11-9-19(10-12-20)17(2)3/h6-18H,5H2,1-4H3,(H,28,30)/t18-/m0/s1.

What are the key properties of 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide?

3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 428.53 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 40864969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).