5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

C25H18FN3O2S — CID 53095575

About 5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095575) has the molecular formula C25H18FN3O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 53095575
• Molecular Formula: C25H18FN3O2S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.11
• IUPAC Name: 5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• SMILES: Cc1ccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CC3)no2)cc1F
• InChI: InChI=1S/C25H18FN3O2S/c1-14-6-7-16(12-19(14)26)24-27-23(28-31-24)15-8-11-20-22(13-15)32-21-5-3-2-4-18(21)25(30)29(20)17-9-10-17/h2-8,11-13,17H,9-10H2,1H3
• InChIKey: DATHNEUYGSBYKX-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095575) is 5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

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

The canonical SMILES for 5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is Cc1ccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CC3)no2)cc1F.

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

The InChIKey is DATHNEUYGSBYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2S/c1-14-6-7-16(12-19(14)26)24-27-23(28-31-24)15-8-11-20-22(13-15)32-21-5-3-2-4-18(21)25(30)29(20)17-9-10-17/h2-8,11-13,17H,9-10H2,1H3.

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

5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 443.50 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).