2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C19H16BrN3O2S — CID 4022506

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16BrN3O2S/c20-16-7-5-14(6-8-16)18-21-22-19(25-18)26-12-17(24)23-10-9-13-3-1-2-4-15(13)11-23/h1-8H,9-12H2
InChIKeyHTRHURFBWJKSQR-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.18
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 4022506) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID4022506
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16BrN3O2S/c20-16-7-5-14(6-8-16)18-21-22-19(25-18)26-12-17(24)23-10-9-13-3-1-2-4-15(13)11-23/h1-8H,9-12H2
InChIKeyHTRHURFBWJKSQR-UHFFFAOYSA-N
XLogP4.18
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4313875
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861921
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2593078
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4208377
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 5042030
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 7490439
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654962
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 866841
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4027158

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 4022506) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HTRHURFBWJKSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/c20-16-7-5-14(6-8-16)18-21-22-19(25-18)26-12-17(24)23-10-9-13-3-1-2-4-15(13)11-23/h1-8H,9-12H2.
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 430.33 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 4022506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).