7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole

C25H25N3OS — CID 145477676

IUPAC7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole
SMILESCc1ccc(Sc2ccc(CCN3CCc4ccc(C)cc4C3)c3nonc23)cc1
InChIInChI=1S/C25H25N3OS/c1-17-4-8-22(9-5-17)30-23-10-7-20(24-25(23)27-29-26-24)12-14-28-13-11-19-6-3-18(2)15-21(19)16-28/h3-10,15H,11-14,16H2,1-2H3
InChIKeyUBZLKZJGTIFQGP-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.59
Rot. Bonds5

About 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole

7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole (PubChem CID 145477676) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole
PubChem CID145477676
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole
SMILESCc1ccc(Sc2ccc(CCN3CCc4ccc(C)cc4C3)c3nonc23)cc1
InChIInChI=1S/C25H25N3OS/c1-17-4-8-22(9-5-17)30-23-10-7-20(24-25(23)27-29-26-24)12-14-28-13-11-19-6-3-18(2)15-21(19)16-28/h3-10,15H,11-14,16H2,1-2H3
InChIKeyUBZLKZJGTIFQGP-UHFFFAOYSA-N
XLogP5.59
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole?
The IUPAC name of 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole (CID 145477676) is 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole?
The canonical SMILES for 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole is Cc1ccc(Sc2ccc(CCN3CCc4ccc(C)cc4C3)c3nonc23)cc1.
What is the InChIKey of 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole?
The InChIKey is UBZLKZJGTIFQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-17-4-8-22(9-5-17)30-23-10-7-20(24-25(23)27-29-26-24)12-14-28-13-11-19-6-3-18(2)15-21(19)16-28/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole?
7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole has a molecular weight of 415.56 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(4-methylphenyl)sulfanyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 145477676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).