5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

C27H22N4O3S — CID 53095429

About 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095429) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 53095429
• Molecular Formula: C27H22N4O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.14
• IUPAC Name: 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• SMILES: CCN1C(=O)c2ccccc2Sc2cc(-c3noc(C4CC(=O)N(c5ccccc5)C4)n3)ccc21
• InChI: InChI=1S/C27H22N4O3S/c1-2-30-21-13-12-17(14-23(21)35-22-11-7-6-10-20(22)27(30)33)25-28-26(34-29-25)18-15-24(32)31(16-18)19-8-4-3-5-9-19/h3-14,18H,2,15-16H2,1H3
• InChIKey: GITMTFYISSKBFB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 79.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?

The IUPAC name of 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095429) is 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

What is the SMILES notation for 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?

The canonical SMILES for 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2Sc2cc(-c3noc(C4CC(=O)N(c5ccccc5)C4)n3)ccc21.

What is the InChIKey of 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?

The InChIKey is GITMTFYISSKBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-2-30-21-13-12-17(14-23(21)35-22-11-7-6-10-20(22)27(30)33)25-28-26(34-29-25)18-15-24(32)31(16-18)19-8-4-3-5-9-19/h3-14,18H,2,15-16H2,1H3.

What are the key properties of 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?

5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 482.57 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).