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

C29H27N3O3S — CID 53095593

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

5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095593) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: 5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 53095593
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: 5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• SMILES: COc1ccc(CCc2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)cc1
• InChI: InChI=1S/C29H27N3O3S/c1-34-22-14-10-19(11-15-22)12-17-27-30-28(31-35-27)20-13-16-24-26(18-20)36-25-9-5-4-8-23(25)29(33)32(24)21-6-2-3-7-21/h4-5,8-11,13-16,18,21H,2-3,6-7,12,17H2,1H3
• InChIKey: CJKUDULYJWCFKI-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095593) is 5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

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

The canonical SMILES for 5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is COc1ccc(CCc2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)cc1.

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

The InChIKey is CJKUDULYJWCFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-34-22-14-10-19(11-15-22)12-17-27-30-28(31-35-27)20-13-16-24-26(18-20)36-25-9-5-4-8-23(25)29(33)32(24)21-6-2-3-7-21/h4-5,8-11,13-16,18,21H,2-3,6-7,12,17H2,1H3.

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

5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 497.62 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopentyl-2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).