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

C25H21BrN6OS2 — CID 18808698

IUPAC2-[(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
SMILESO=C(CSc1nnc2c3cc(Br)ccc3n(Cc3ccccc3)c2n1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C25H21BrN6OS2/c26-16-10-11-19-17(12-16)22-23(32(19)13-15-6-2-1-3-7-15)29-25(31-30-22)34-14-21(33)28-24-27-18-8-4-5-9-20(18)35-24/h1-3,6-7,10-12H,4-5,8-9,13-14H2,(H,27,28,33)
InChIKeyGBVFQMZUWWRRSJ-UHFFFAOYSA-N
MW565.52 g/mol
LogP5.86
Rot. Bonds6

About 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

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 (PubChem CID 18808698) has the molecular formula C25H21BrN6OS2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID18808698
Molecular FormulaC25H21BrN6OS2
Molecular Weight565.52 g/mol
Exact Mass564.04
IUPAC Name2-[(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
SMILESO=C(CSc1nnc2c3cc(Br)ccc3n(Cc3ccccc3)c2n1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C25H21BrN6OS2/c26-16-10-11-19-17(12-16)22-23(32(19)13-15-6-2-1-3-7-15)29-25(31-30-22)34-14-21(33)28-24-27-18-8-4-5-9-20(18)35-24/h1-3,6-7,10-12H,4-5,8-9,13-14H2,(H,27,28,33)
InChIKeyGBVFQMZUWWRRSJ-UHFFFAOYSA-N
XLogP5.86
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 55.86
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-(4,5,6,7-tetrahydro-1,3-benzothiazol-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-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 18808655
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2940142
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 6412093
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894357
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-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 5292656
3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126843732
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 2945669
N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737609
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972

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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1nnc2c3cc(Br)ccc3n(Cc3ccccc3)c2n1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 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?
The InChIKey is GBVFQMZUWWRRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6OS2/c26-16-10-11-19-17(12-16)22-23(32(19)13-15-6-2-1-3-7-15)29-25(31-30-22)34-14-21(33)28-24-27-18-8-4-5-9-20(18)35-24/h1-3,6-7,10-12H,4-5,8-9,13-14H2,(H,27,28,33).
What are the key properties of 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?
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 has a molecular weight of 565.52 g/mol, XLogP of 5.86, 6 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 18808698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).