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

C43H39N5O3S — CID 139235877

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

1,3a-bis(4-methoxyphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139235877) has the molecular formula C43H39N5O3S and a molecular weight of 705.88 g/mol. Its IUPAC name is 1,3a-bis(4-methoxyphenyl)-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: 1,3a-bis(4-methoxyphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• PubChem CID: 139235877
• Molecular Formula: C43H39N5O3S
• Molecular Weight: 705.88 g/mol
• Exact Mass: 705.28
• IUPAC Name: 1,3a-bis(4-methoxyphenyl)-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(c4ccc(OC)cc4)CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N23)cc1
• InChI: InChI=1S/C43H39N5O3S/c1-49-34-20-16-30(17-21-34)41-45-51-43(32-18-22-35(50-2)23-19-32)29-40(52-39-15-9-8-14-38(39)48(41)43)36-28-31-10-6-7-13-37(31)44-42(36)47-26-24-46(25-27-47)33-11-4-3-5-12-33/h3-23,28,40H,24-27,29H2,1-2H3
• InChIKey: SWGOYHVZRAMIFC-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 62.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.88
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3a-bis(4-methoxyphenyl)-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 1,3a-bis(4-methoxyphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139235877) is 1,3a-bis(4-methoxyphenyl)-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 1,3a-bis(4-methoxyphenyl)-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 1,3a-bis(4-methoxyphenyl)-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(c4ccc(OC)cc4)CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N23)cc1.

What is the InChIKey of 1,3a-bis(4-methoxyphenyl)-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 SWGOYHVZRAMIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N5O3S/c1-49-34-20-16-30(17-21-34)41-45-51-43(32-18-22-35(50-2)23-19-32)29-40(52-39-15-9-8-14-38(39)48(41)43)36-28-31-10-6-7-13-37(31)44-42(36)47-26-24-46(25-27-47)33-11-4-3-5-12-33/h3-23,28,40H,24-27,29H2,1-2H3.

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

1,3a-bis(4-methoxyphenyl)-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 705.88 g/mol, XLogP of 8.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3a-bis(4-methoxyphenyl)-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 139235877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).