3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

C35H27ClN6OS — CID 139228638

IUPAC3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCc1ccc(C2=NOC3(c4ccc(Cl)cc4)CC(c4cc5cc(C)ccc5nc4-n4cncn4)Sc4ccccc4N23)cc1
InChIInChI=1S/C35H27ClN6OS/c1-22-7-10-24(11-8-22)33-40-43-35(26-12-14-27(36)15-13-26)19-32(44-31-6-4-3-5-30(31)42(33)35)28-18-25-17-23(2)9-16-29(25)39-34(28)41-21-37-20-38-41/h3-18,20-21,32H,19H2,1-2H3
InChIKeyWKPUZSQKPFWNRH-UHFFFAOYSA-N
MW615.16 g/mol
LogP8.37
Rot. Bonds4

About 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139228638) has the molecular formula C35H27ClN6OS and a molecular weight of 615.16 g/mol. Its IUPAC name is 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
PubChem CID139228638
Molecular FormulaC35H27ClN6OS
Molecular Weight615.16 g/mol
Exact Mass614.17
IUPAC Name3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCc1ccc(C2=NOC3(c4ccc(Cl)cc4)CC(c4cc5cc(C)ccc5nc4-n4cncn4)Sc4ccccc4N23)cc1
InChIInChI=1S/C35H27ClN6OS/c1-22-7-10-24(11-8-22)33-40-43-35(26-12-14-27(36)15-13-26)19-32(44-31-6-4-3-5-30(31)42(33)35)28-18-25-17-23(2)9-16-29(25)39-34(28)41-21-37-20-38-41/h3-18,20-21,32H,19H2,1-2H3
InChIKeyWKPUZSQKPFWNRH-UHFFFAOYSA-N
XLogP8.37
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.16
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The IUPAC name of 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139228638) is 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.
What is the SMILES notation for 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The canonical SMILES for 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is Cc1ccc(C2=NOC3(c4ccc(Cl)cc4)CC(c4cc5cc(C)ccc5nc4-n4cncn4)Sc4ccccc4N23)cc1.
What is the InChIKey of 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The InChIKey is WKPUZSQKPFWNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN6OS/c1-22-7-10-24(11-8-22)33-40-43-35(26-12-14-27(36)15-13-26)19-32(44-31-6-4-3-5-30(31)42(33)35)28-18-25-17-23(2)9-16-29(25)39-34(28)41-21-37-20-38-41/h3-18,20-21,32H,19H2,1-2H3.
What are the key properties of 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 615.16 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(4-chlorophenyl)-1-(4-methylphenyl)-5-[6-methyl-2-(1,2,4-triazol-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 139228638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).