5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole

C24H22BrN5O3S — CID 59158714

IUPAC5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCc2cc(-c3noc(CCc4ccc(-c5ncc(Br)cn5)cc4)n3)ccc2C1
InChIInChI=1S/C24H22BrN5O3S/c1-34(31,32)30-11-10-18-12-19(7-8-20(18)15-30)24-28-22(33-29-24)9-4-16-2-5-17(6-3-16)23-26-13-21(25)14-27-23/h2-3,5-8,12-14H,4,9-11,15H2,1H3
InChIKeyYBSLCUIGTBMJEO-UHFFFAOYSA-N
MW540.44 g/mol
LogP4.06
Rot. Bonds6

About 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole

5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole (PubChem CID 59158714) has the molecular formula C24H22BrN5O3S and a molecular weight of 540.44 g/mol. Its IUPAC name is 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole
PubChem CID59158714
Molecular FormulaC24H22BrN5O3S
Molecular Weight540.44 g/mol
Exact Mass539.06
IUPAC Name5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCc2cc(-c3noc(CCc4ccc(-c5ncc(Br)cn5)cc4)n3)ccc2C1
InChIInChI=1S/C24H22BrN5O3S/c1-34(31,32)30-11-10-18-12-19(7-8-20(18)15-30)24-28-22(33-29-24)9-4-16-2-5-17(6-3-16)23-26-13-21(25)14-27-23/h2-3,5-8,12-14H,4,9-11,15H2,1H3
InChIKeyYBSLCUIGTBMJEO-UHFFFAOYSA-N
XLogP4.06
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole (CID 59158714) is 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole is CS(=O)(=O)N1CCc2cc(-c3noc(CCc4ccc(-c5ncc(Br)cn5)cc4)n3)ccc2C1.
What is the InChIKey of 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole?
The InChIKey is YBSLCUIGTBMJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O3S/c1-34(31,32)30-11-10-18-12-19(7-8-20(18)15-30)24-28-22(33-29-24)9-4-16-2-5-17(6-3-16)23-26-13-21(25)14-27-23/h2-3,5-8,12-14H,4,9-11,15H2,1H3.
What are the key properties of 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole?
5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole has a molecular weight of 540.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 59158714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).