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

C42H37N5OS — CID 139235868

About 1-(4-methylphenyl)-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-methylphenyl)-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 139235868) has the molecular formula C42H37N5OS and a molecular weight of 659.86 g/mol. Its IUPAC name is 1-(4-methylphenyl)-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-methylphenyl)-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: 139235868
• Molecular Formula: C42H37N5OS
• Molecular Weight: 659.86 g/mol
• Exact Mass: 659.27
• IUPAC Name: 1-(4-methylphenyl)-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: Cc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N23)cc1
• InChI: InChI=1S/C42H37N5OS/c1-30-20-22-31(23-21-30)40-44-48-42(33-13-4-2-5-14-33)29-39(49-38-19-11-10-18-37(38)47(40)42)35-28-32-12-8-9-17-36(32)43-41(35)46-26-24-45(25-27-46)34-15-6-3-7-16-34/h2-23,28,39H,24-27,29H2,1H3
• InChIKey: MSXMNXACVHYWSD-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 44.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.86
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-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-methylphenyl)-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 139235868) is 1-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N23)cc1.

What is the InChIKey of 1-(4-methylphenyl)-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 MSXMNXACVHYWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N5OS/c1-30-20-22-31(23-21-30)40-44-48-42(33-13-4-2-5-14-33)29-39(49-38-19-11-10-18-37(38)47(40)42)35-28-32-12-8-9-17-36(32)43-41(35)46-26-24-45(25-27-46)34-15-6-3-7-16-34/h2-23,28,39H,24-27,29H2,1H3.

What are the key properties of 1-(4-methylphenyl)-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-methylphenyl)-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 659.86 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)-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 139235868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).