1,3a-bis(4-chlorophenyl)-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

C34H24Cl2N6OS — CID 139228637

IUPAC1,3a-bis(4-chlorophenyl)-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
SMILESCc1ccc2nc(-n3cncn3)c(C3CC4(c5ccc(Cl)cc5)ON=C(c5ccc(Cl)cc5)N4c4ccccc4S3)cc2c1
InChIInChI=1S/C34H24Cl2N6OS/c1-21-6-15-28-23(16-21)17-27(33(39-28)41-20-37-19-38-41)31-18-34(24-9-13-26(36)14-10-24)42(29-4-2-3-5-30(29)44-31)32(40-43-34)22-7-11-25(35)12-8-22/h2-17,19-20,31H,18H2,1H3
InChIKeyJRERMHDXEICODE-UHFFFAOYSA-N
MW635.58 g/mol
LogP8.72
Rot. Bonds4

About 1,3a-bis(4-chlorophenyl)-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

1,3a-bis(4-chlorophenyl)-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 139228637) has the molecular formula C34H24Cl2N6OS and a molecular weight of 635.58 g/mol. Its IUPAC name is 1,3a-bis(4-chlorophenyl)-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 Name1,3a-bis(4-chlorophenyl)-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 CID139228637
Molecular FormulaC34H24Cl2N6OS
Molecular Weight635.58 g/mol
Exact Mass634.11
IUPAC Name1,3a-bis(4-chlorophenyl)-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
SMILESCc1ccc2nc(-n3cncn3)c(C3CC4(c5ccc(Cl)cc5)ON=C(c5ccc(Cl)cc5)N4c4ccccc4S3)cc2c1
InChIInChI=1S/C34H24Cl2N6OS/c1-21-6-15-28-23(16-21)17-27(33(39-28)41-20-37-19-38-41)31-18-34(24-9-13-26(36)14-10-24)42(29-4-2-3-5-30(29)44-31)32(40-43-34)22-7-11-25(35)12-8-22/h2-17,19-20,31H,18H2,1H3
InChIKeyJRERMHDXEICODE-UHFFFAOYSA-N
XLogP8.72
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.58
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3a-bis(4-chlorophenyl)-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 with MolForge

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Related Compounds

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
(3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 99641087
4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 45034659
(3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine
CID 163000735
(3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 10448128
(4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 40736345
(11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene
CID 125115239
4-chloro-5-(4-methylphenyl)-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 101204530
(4R,5R,7R)-5-(4-chlorophenyl)-4,7-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 27548295
2-[2-(1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 117291049
5-bromo-1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 171098763
6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 15350608

Frequently Asked Questions

What is the IUPAC name of 1,3a-bis(4-chlorophenyl)-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 1,3a-bis(4-chlorophenyl)-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 139228637) is 1,3a-bis(4-chlorophenyl)-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 1,3a-bis(4-chlorophenyl)-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 1,3a-bis(4-chlorophenyl)-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 Cc1ccc2nc(-n3cncn3)c(C3CC4(c5ccc(Cl)cc5)ON=C(c5ccc(Cl)cc5)N4c4ccccc4S3)cc2c1.
What is the InChIKey of 1,3a-bis(4-chlorophenyl)-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 JRERMHDXEICODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Cl2N6OS/c1-21-6-15-28-23(16-21)17-27(33(39-28)41-20-37-19-38-41)31-18-34(24-9-13-26(36)14-10-24)42(29-4-2-3-5-30(29)44-31)32(40-43-34)22-7-11-25(35)12-8-22/h2-17,19-20,31H,18H2,1H3.
What are the key properties of 1,3a-bis(4-chlorophenyl)-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?
1,3a-bis(4-chlorophenyl)-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 635.58 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a-bis(4-chlorophenyl)-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 139228637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).