2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

C20H15N7O2S2 — CID 44753346

IUPAC2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc2[nH]c3nc(SCC(=O)Nc4nnc(-c5ccccc5)s4)nnc3c2c1
InChIInChI=1S/C20H15N7O2S2/c1-29-12-7-8-14-13(9-12)16-17(21-14)23-19(26-24-16)30-10-15(28)22-20-27-25-18(31-20)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,23,26)(H,22,27,28)
InChIKeyKADUIZWRHKUIOX-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.76
Rot. Bonds6

About 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 44753346) has the molecular formula C20H15N7O2S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID44753346
Molecular FormulaC20H15N7O2S2
Molecular Weight449.52 g/mol
Exact Mass449.07
IUPAC Name2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc2[nH]c3nc(SCC(=O)Nc4nnc(-c5ccccc5)s4)nnc3c2c1
InChIInChI=1S/C20H15N7O2S2/c1-29-12-7-8-14-13(9-12)16-17(21-14)23-19(26-24-16)30-10-15(28)22-20-27-25-18(31-20)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,23,26)(H,22,27,28)
InChIKeyKADUIZWRHKUIOX-UHFFFAOYSA-N
XLogP3.76
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6415050
N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813342
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6415776
2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 23997212
2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 6403093
3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole
CID 6401567
N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8916508
N-(2-chlorophenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813210
N-(2-ethoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813205
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43813305
2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 6411141

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (CID 44753346) is 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is COc1ccc2[nH]c3nc(SCC(=O)Nc4nnc(-c5ccccc5)s4)nnc3c2c1.
What is the InChIKey of 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is KADUIZWRHKUIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O2S2/c1-29-12-7-8-14-13(9-12)16-17(21-14)23-19(26-24-16)30-10-15(28)22-20-27-25-18(31-20)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,23,26)(H,22,27,28).
What are the key properties of 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 449.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 44753346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).