2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide

C22H18BrN7OS2 — CID 6414363

IUPAC2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide
SMILESCc1ccc(C2=CSC(NC(=O)CSc3nnc4c5cc(Br)ccc5n(C)c4n3)=NN2)cc1
InChIInChI=1S/C22H18BrN7OS2/c1-12-3-5-13(6-4-12)16-10-32-21(28-26-16)24-18(31)11-33-22-25-20-19(27-29-22)15-9-14(23)7-8-17(15)30(20)2/h3-10,26H,11H2,1-2H3,(H,24,28,31)
InChIKeyPXRXOXWUAXXCDW-UHFFFAOYSA-N
MW540.47 g/mol
LogP4.40
Rot. Bonds4

About 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide

2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide (PubChem CID 6414363) has the molecular formula C22H18BrN7OS2 and a molecular weight of 540.47 g/mol. Its IUPAC name is 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide
PubChem CID6414363
Molecular FormulaC22H18BrN7OS2
Molecular Weight540.47 g/mol
Exact Mass539.02
IUPAC Name2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide
SMILESCc1ccc(C2=CSC(NC(=O)CSc3nnc4c5cc(Br)ccc5n(C)c4n3)=NN2)cc1
InChIInChI=1S/C22H18BrN7OS2/c1-12-3-5-13(6-4-12)16-10-32-21(28-26-16)24-18(31)11-33-22-25-20-19(27-29-22)15-9-14(23)7-8-17(15)30(20)2/h3-10,26H,11H2,1-2H3,(H,24,28,31)
InChIKeyPXRXOXWUAXXCDW-UHFFFAOYSA-N
XLogP4.40
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide with MolForge

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Related Compounds

2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5290715
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6964362
3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126843732
ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6415520
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 126843718
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23917004
8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6407295
ethyl 2-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 6418270
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 43813269
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5349352
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide?
The IUPAC name of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide (CID 6414363) is 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide.
What is the SMILES notation for 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide?
The canonical SMILES for 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide is Cc1ccc(C2=CSC(NC(=O)CSc3nnc4c5cc(Br)ccc5n(C)c4n3)=NN2)cc1.
What is the InChIKey of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide?
The InChIKey is PXRXOXWUAXXCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN7OS2/c1-12-3-5-13(6-4-12)16-10-32-21(28-26-16)24-18(31)11-33-22-25-20-19(27-29-22)15-9-14(23)7-8-17(15)30(20)2/h3-10,26H,11H2,1-2H3,(H,24,28,31).
What are the key properties of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide?
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide has a molecular weight of 540.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide is sourced from PubChem (CID 6414363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).