5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

C27H22FN3O3S — CID 53095628

About 5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095628) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: 5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 53095628
• Molecular Formula: C27H22FN3O3S
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.14
• IUPAC Name: 5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• SMILES: O=C1c2ccccc2Sc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc2N1C1CCCC1
• InChI: InChI=1S/C27H22FN3O3S/c28-18-10-12-20(13-11-18)33-16-25-29-26(30-34-25)17-9-14-22-24(15-17)35-23-8-4-3-7-21(23)27(32)31(22)19-5-1-2-6-19/h3-4,7-15,19H,1-2,5-6,16H2
• InChIKey: BOMWGRJHOXYDKW-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095628) is 5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

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

The canonical SMILES for 5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is O=C1c2ccccc2Sc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc2N1C1CCCC1.

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

The InChIKey is BOMWGRJHOXYDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c28-18-10-12-20(13-11-18)33-16-25-29-26(30-34-25)17-9-14-22-24(15-17)35-23-8-4-3-7-21(23)27(32)31(22)19-5-1-2-6-19/h3-4,7-15,19H,1-2,5-6,16H2.

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

5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 487.56 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopentyl-2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).