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

C28H25N3O4S — CID 53095586

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

5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095586) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: 5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 53095586
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: 5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• SMILES: COc1cccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)c1OC
• InChI: InChI=1S/C28H25N3O4S/c1-33-22-12-7-11-20(25(22)34-2)27-29-26(30-35-27)17-14-15-21-24(16-17)36-23-13-6-5-10-19(23)28(32)31(21)18-8-3-4-9-18/h5-7,10-16,18H,3-4,8-9H2,1-2H3
• InChIKey: WOOFYHLYVTUTSX-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095586) is 5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

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

The canonical SMILES for 5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is COc1cccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)c1OC.

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

The InChIKey is WOOFYHLYVTUTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-33-22-12-7-11-20(25(22)34-2)27-29-26(30-35-27)17-14-15-21-24(16-17)36-23-13-6-5-10-19(23)28(32)31(21)18-8-3-4-9-18/h5-7,10-16,18H,3-4,8-9H2,1-2H3.

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

5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 499.59 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).