N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

C27H22N4O3S — CID 50808303

About N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 50808303) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
• PubChem CID: 50808303
• Molecular Formula: C27H22N4O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.14
• IUPAC Name: N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
• SMILES: CC(NC(=O)c1ccccc1)c1nc(-c2ccc3c(c2)Sc2ccccc2C(=O)N3C2CC2)no1
• InChI: InChI=1S/C27H22N4O3S/c1-16(28-25(32)17-7-3-2-4-8-17)26-29-24(30-34-26)18-11-14-21-23(15-18)35-22-10-6-5-9-20(22)27(33)31(21)19-12-13-19/h2-11,14-16,19H,12-13H2,1H3,(H,28,32)
• InChIKey: ALUBRGTZXMSXKX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?

The IUPAC name of N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 50808303) is N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

What is the SMILES notation for N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?

The canonical SMILES for N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is CC(NC(=O)c1ccccc1)c1nc(-c2ccc3c(c2)Sc2ccccc2C(=O)N3C2CC2)no1.

What is the InChIKey of N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?

The InChIKey is ALUBRGTZXMSXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-16(28-25(32)17-7-3-2-4-8-17)26-29-24(30-34-26)18-11-14-21-23(15-18)35-22-10-6-5-9-20(22)27(33)31(21)19-12-13-19/h2-11,14-16,19H,12-13H2,1H3,(H,28,32).

What are the key properties of N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?

N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 482.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 50808303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).