3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide

C28H24N4O2S — CID 108753122

About 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide

3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide (PubChem CID 108753122) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide
• PubChem CID: 108753122
• Molecular Formula: C28H24N4O2S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.16
• IUPAC Name: 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide
• SMILES: O=C(NCCc1[nH]cnc1-c1cccs1)c1cccc(N2COc3ccc4ccccc4c3C2)c1
• InChI: InChI=1S/C28H24N4O2S/c33-28(29-13-12-24-27(31-17-30-24)26-9-4-14-35-26)20-6-3-7-21(15-20)32-16-23-22-8-2-1-5-19(22)10-11-25(23)34-18-32/h1-11,14-15,17H,12-13,16,18H2,(H,29,33)(H,30,31)
• InChIKey: RACRBBXQOIOVFE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide?

The IUPAC name of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide (CID 108753122) is 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide.

What is the SMILES notation for 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide?

The canonical SMILES for 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide is O=C(NCCc1[nH]cnc1-c1cccs1)c1cccc(N2COc3ccc4ccccc4c3C2)c1.

What is the InChIKey of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide?

The InChIKey is RACRBBXQOIOVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c33-28(29-13-12-24-27(31-17-30-24)26-9-4-14-35-26)20-6-3-7-21(15-20)32-16-23-22-8-2-1-5-19(22)10-11-25(23)34-18-32/h1-11,14-15,17H,12-13,16,18H2,(H,29,33)(H,30,31).

What are the key properties of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide?

3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide has a molecular weight of 480.59 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 108753122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).