1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

C42H37N5O2S — CID 139235869

About 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139235869) has the molecular formula C42H37N5O2S and a molecular weight of 675.86 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• PubChem CID: 139235869
• Molecular Formula: C42H37N5O2S
• Molecular Weight: 675.86 g/mol
• Exact Mass: 675.27
• IUPAC Name: 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• SMILES: COc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N23)cc1
• InChI: InChI=1S/C42H37N5O2S/c1-48-34-22-20-30(21-23-34)40-44-49-42(32-13-4-2-5-14-32)29-39(50-38-19-11-10-18-37(38)47(40)42)35-28-31-12-8-9-17-36(31)43-41(35)46-26-24-45(25-27-46)33-15-6-3-7-16-33/h2-23,28,39H,24-27,29H2,1H3
• InChIKey: JYTNRCINVOOCAS-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 53.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The IUPAC name of 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139235869) is 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

What is the SMILES notation for 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The canonical SMILES for 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is COc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N23)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The InChIKey is JYTNRCINVOOCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N5O2S/c1-48-34-22-20-30(21-23-34)40-44-49-42(32-13-4-2-5-14-32)29-39(50-38-19-11-10-18-37(38)47(40)42)35-28-31-12-8-9-17-36(31)43-41(35)46-26-24-45(25-27-46)33-15-6-3-7-16-33/h2-23,28,39H,24-27,29H2,1H3.

What are the key properties of 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 675.86 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 139235869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).