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

C26H21N3O4S — CID 53095572

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

5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095572) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 53095572
• Molecular Formula: C26H21N3O4S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.13
• IUPAC Name: 5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
• SMILES: COc1ccc(OCc2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CC3)no2)cc1
• InChI: InChI=1S/C26H21N3O4S/c1-31-18-9-11-19(12-10-18)32-15-24-27-25(28-33-24)16-6-13-21-23(14-16)34-22-5-3-2-4-20(22)26(30)29(21)17-7-8-17/h2-6,9-14,17H,7-8,15H2,1H3
• InChIKey: DAYANQHOALQTRP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095572) is 5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

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

The canonical SMILES for 5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is COc1ccc(OCc2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CC3)no2)cc1.

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

The InChIKey is DAYANQHOALQTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-31-18-9-11-19(12-10-18)32-15-24-27-25(28-33-24)16-6-13-21-23(14-16)34-22-5-3-2-4-20(22)26(30)29(21)17-7-8-17/h2-6,9-14,17H,7-8,15H2,1H3.

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

5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 471.54 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).