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

C41H35N5OS — CID 139235866

IUPAC1,3a-diphenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N23)cc1
InChIInChI=1S/C41H35N5OS/c1-4-14-30(15-5-1)39-43-47-41(32-17-6-2-7-18-32)29-38(48-37-23-13-12-22-36(37)46(39)41)34-28-31-16-10-11-21-35(31)42-40(34)45-26-24-44(25-27-45)33-19-8-3-9-20-33/h1-23,28,38H,24-27,29H2
InChIKeyZFOHHECDCATCAZ-UHFFFAOYSA-N
MW645.83 g/mol
LogP8.85
Rot. Bonds5

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

1,3a-diphenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139235866) has the molecular formula C41H35N5OS and a molecular weight of 645.83 g/mol. Its IUPAC name is 1,3a-diphenyl-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 Name1,3a-diphenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
PubChem CID139235866
Molecular FormulaC41H35N5OS
Molecular Weight645.83 g/mol
Exact Mass645.26
IUPAC Name1,3a-diphenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N23)cc1
InChIInChI=1S/C41H35N5OS/c1-4-14-30(15-5-1)39-43-47-41(32-17-6-2-7-18-32)29-38(48-37-23-13-12-22-36(37)46(39)41)34-28-31-16-10-11-21-35(31)42-40(34)45-26-24-44(25-27-45)33-19-8-3-9-20-33/h1-23,28,38H,24-27,29H2
InChIKeyZFOHHECDCATCAZ-UHFFFAOYSA-N
XLogP8.85
TPSA44.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3a-diphenyl-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-diphenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139235866) is 1,3a-diphenyl-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-diphenyl-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-diphenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is c1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N23)cc1.
What is the InChIKey of 1,3a-diphenyl-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 ZFOHHECDCATCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N5OS/c1-4-14-30(15-5-1)39-43-47-41(32-17-6-2-7-18-32)29-38(48-37-23-13-12-22-36(37)46(39)41)34-28-31-16-10-11-21-35(31)42-40(34)45-26-24-44(25-27-45)33-19-8-3-9-20-33/h1-23,28,38H,24-27,29H2.
What are the key properties of 1,3a-diphenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
1,3a-diphenyl-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 645.83 g/mol, XLogP of 8.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a-diphenyl-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 139235866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).