N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C20H17N7OS2 — CID 55569552

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc4nsnc34)nc21
InChIInChI=1S/C20H17N7OS2/c1-2-10-27-15-9-4-3-6-12(15)17-19(27)22-20(24-23-17)29-11-16(28)21-13-7-5-8-14-18(13)26-30-25-14/h3-9H,2,10-11H2,1H3,(H,21,28)
InChIKeyUWGHKFGCOMGVGK-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.12
Rot. Bonds6

About N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 55569552) has the molecular formula C20H17N7OS2 and a molecular weight of 435.54 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID55569552
Molecular FormulaC20H17N7OS2
Molecular Weight435.54 g/mol
Exact Mass435.09
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc4nsnc34)nc21
InChIInChI=1S/C20H17N7OS2/c1-2-10-27-15-9-4-3-6-12(15)17-19(27)22-20(24-23-17)29-11-16(28)21-13-7-5-8-14-18(13)26-30-25-14/h3-9H,2,10-11H2,1H3,(H,21,28)
InChIKeyUWGHKFGCOMGVGK-UHFFFAOYSA-N
XLogP4.12
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-cyanophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5289750
2-[[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 46574244
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
N-(3-methoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 41316068
N-(2-methylpropyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574265
N-(3,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056333
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574397
N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056331
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574340
ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 3244188
1-(5-methylthiophen-2-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 43056358
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894357

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 55569552) is N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc4nsnc34)nc21.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is UWGHKFGCOMGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7OS2/c1-2-10-27-15-9-4-3-6-12(15)17-19(27)22-20(24-23-17)29-11-16(28)21-13-7-5-8-14-18(13)26-30-25-14/h3-9H,2,10-11H2,1H3,(H,21,28).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 435.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55569552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).