5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole

C28H26F3N5OS — CID 143733396

IUPAC5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole
SMILESCSN1CCc2cc(-c3nc(Cc4ccc5c(c4)CCN(c4ccc(C(F)(F)F)cn4)C5)no3)ccc2C1
InChIInChI=1S/C28H26F3N5OS/c1-38-36-11-9-20-14-21(4-5-23(20)17-36)27-33-25(34-37-27)13-18-2-3-22-16-35(10-8-19(22)12-18)26-7-6-24(15-32-26)28(29,30)31/h2-7,12,14-15H,8-11,13,16-17H2,1H3
InChIKeySZMWEFCVKSGNEQ-UHFFFAOYSA-N
MW537.61 g/mol
LogP5.94
Rot. Bonds5

About 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole

5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole (PubChem CID 143733396) has the molecular formula C28H26F3N5OS and a molecular weight of 537.61 g/mol. Its IUPAC name is 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole
PubChem CID143733396
Molecular FormulaC28H26F3N5OS
Molecular Weight537.61 g/mol
Exact Mass537.18
IUPAC Name5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole
SMILESCSN1CCc2cc(-c3nc(Cc4ccc5c(c4)CCN(c4ccc(C(F)(F)F)cn4)C5)no3)ccc2C1
InChIInChI=1S/C28H26F3N5OS/c1-38-36-11-9-20-14-21(4-5-23(20)17-36)27-33-25(34-37-27)13-18-2-3-22-16-35(10-8-19(22)12-18)26-7-6-24(15-32-26)28(29,30)31/h2-7,12,14-15H,8-11,13,16-17H2,1H3
InChIKeySZMWEFCVKSGNEQ-UHFFFAOYSA-N
XLogP5.94
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

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CID 888298
5-(2,4-Dimethylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 925365
4-{5-[2-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine
CID 1486742
5-Naphthalen-2-yl-3-pyridin-3-yl-1,2,4-oxadiazole
CID 6462835
5-Naphthalen-1-yl-3-pyridin-4-yl-1,2,4-oxadiazole
CID 956345
5-(4-Butylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 2055443
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 72700266
5-(2,3-Dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 146279273
3-(3-Methylpyridin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25110228
4-[5-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 25110230
5-(4-Phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 773928

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole (CID 143733396) is 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole is CSN1CCc2cc(-c3nc(Cc4ccc5c(c4)CCN(c4ccc(C(F)(F)F)cn4)C5)no3)ccc2C1.
What is the InChIKey of 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is SZMWEFCVKSGNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5OS/c1-38-36-11-9-20-14-21(4-5-23(20)17-36)27-33-25(34-37-27)13-18-2-3-22-16-35(10-8-19(22)12-18)26-7-6-24(15-32-26)28(29,30)31/h2-7,12,14-15H,8-11,13,16-17H2,1H3.
What are the key properties of 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole?
5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 537.61 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 143733396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).