N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide

C20H18BrN5OS — CID 68563823

IUPACN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Sc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1
InChIInChI=1S/C20H18BrN5OS/c1-13(27)24-17-3-2-4-18(10-17)28-20-23-12-22-19(25-20)26-8-7-14-9-16(21)6-5-15(14)11-26/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,27)
InChIKeyQCGFGTMYTFNGCQ-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.31
Rot. Bonds4

About N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide

N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide (PubChem CID 68563823) has the molecular formula C20H18BrN5OS and a molecular weight of 456.37 g/mol. Its IUPAC name is N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide
PubChem CID68563823
Molecular FormulaC20H18BrN5OS
Molecular Weight456.37 g/mol
Exact Mass455.04
IUPAC NameN-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Sc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1
InChIInChI=1S/C20H18BrN5OS/c1-13(27)24-17-3-2-4-18(10-17)28-20-23-12-22-19(25-20)26-8-7-14-9-16(21)6-5-15(14)11-26/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,27)
InChIKeyQCGFGTMYTFNGCQ-UHFFFAOYSA-N
XLogP4.31
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide with MolForge

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Related Compounds

N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68562690
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide
CID 45138543
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide
CID 45138398
N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68565985
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564241
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide
CID 68561763
N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362921
N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 154065932
N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68566944
N-[3-[[4-(6-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564078
2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 45138093

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide?
The IUPAC name of N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide (CID 68563823) is N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide is CC(=O)Nc1cccc(Sc2ncnc(N3CCc4cc(Br)ccc4C3)n2)c1.
What is the InChIKey of N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide?
The InChIKey is QCGFGTMYTFNGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5OS/c1-13(27)24-17-3-2-4-18(10-17)28-20-23-12-22-19(25-20)26-8-7-14-9-16(21)6-5-15(14)11-26/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,27).
What are the key properties of N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide?
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide has a molecular weight of 456.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 68563823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).