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

C26H22N4O3S — CID 95075930

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

N-[(1S)-1-[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 95075930) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[(1S)-1-[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
• PubChem CID: 95075930
• Molecular Formula: C26H22N4O3S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.14
• IUPAC Name: N-[(1S)-1-[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
• SMILES: CCN1C(=O)c2ccccc2Sc2cc(-c3noc([C@H](C)NC(=O)c4ccccc4)n3)ccc21
• InChI: InChI=1S/C26H22N4O3S/c1-3-30-20-14-13-18(15-22(20)34-21-12-8-7-11-19(21)26(30)32)23-28-25(33-29-23)16(2)27-24(31)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,27,31)/t16-/m0/s1
• InChIKey: JDYXYJMTUMCOIV-INIZCTEOSA-N
• XLogP: 5.36
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 95075930) is N-[(1S)-1-[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

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

The canonical SMILES for N-[(1S)-1-[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is CCN1C(=O)c2ccccc2Sc2cc(-c3noc([C@H](C)NC(=O)c4ccccc4)n3)ccc21.

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

The InChIKey is JDYXYJMTUMCOIV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-3-30-20-14-13-18(15-22(20)34-21-12-8-7-11-19(21)26(30)32)23-28-25(33-29-23)16(2)27-24(31)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,27,31)/t16-/m0/s1.

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

N-[(1S)-1-[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 470.55 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 95075930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).