2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

C28H19BrCl2N6OS2 — CID 18808655

IUPAC2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc2c3cc(Br)ccc3n(Cc3ccccc3)c2n1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C28H19BrCl2N6OS2/c29-18-6-9-23-21(12-18)25-26(37(23)14-16-4-2-1-3-5-16)34-28(36-35-25)39-15-24(38)33-27-32-13-20(40-27)11-17-10-19(30)7-8-22(17)31/h1-10,12-13H,11,14-15H2,(H,32,33,38)
InChIKeyUWEIUNBMKCQIBZ-UHFFFAOYSA-N
MW670.44 g/mol
LogP7.88
Rot. Bonds8

About 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 18808655) has the molecular formula C28H19BrCl2N6OS2 and a molecular weight of 670.44 g/mol. Its IUPAC name is 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID18808655
Molecular FormulaC28H19BrCl2N6OS2
Molecular Weight670.44 g/mol
Exact Mass667.96
IUPAC Name2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc2c3cc(Br)ccc3n(Cc3ccccc3)c2n1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C28H19BrCl2N6OS2/c29-18-6-9-23-21(12-18)25-26(37(23)14-16-4-2-1-3-5-16)34-28(36-35-25)39-15-24(38)33-27-32-13-20(40-27)11-17-10-19(30)7-8-22(17)31/h1-10,12-13H,11,14-15H2,(H,32,33,38)
InChIKeyUWEIUNBMKCQIBZ-UHFFFAOYSA-N
XLogP7.88
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.44
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 18808698
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 18808636
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 18873983
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 5174214
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 18871551
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2027271
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
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-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 18808615
N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2893765
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 42737699
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 30174224

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 18808655) is 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is O=C(CSc1nnc2c3cc(Br)ccc3n(Cc3ccccc3)c2n1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1.
What is the InChIKey of 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is UWEIUNBMKCQIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrCl2N6OS2/c29-18-6-9-23-21(12-18)25-26(37(23)14-16-4-2-1-3-5-16)34-28(36-35-25)39-15-24(38)33-27-32-13-20(40-27)11-17-10-19(30)7-8-22(17)31/h1-10,12-13H,11,14-15H2,(H,32,33,38).
What are the key properties of 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 670.44 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 18808655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).