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

C20H18Cl2N6OS — CID 46574340

IUPACN-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCCn1c2ccccc2c2nnc(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)nc21
InChIInChI=1S/C20H18Cl2N6OS/c1-3-8-28-14-7-5-4-6-12(14)17-19(28)25-20(27-26-17)30-10-15(29)24-18-16(22)11(2)13(21)9-23-18/h4-7,9H,3,8,10H2,1-2H3,(H,23,24,29)
InChIKeyAJZKPUUNHUZTTC-UHFFFAOYSA-N
MW461.38 g/mol
LogP5.13
Rot. Bonds6

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

N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 46574340) has the molecular formula C20H18Cl2N6OS and a molecular weight of 461.38 g/mol. Its IUPAC name is N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID46574340
Molecular FormulaC20H18Cl2N6OS
Molecular Weight461.38 g/mol
Exact Mass460.06
IUPAC NameN-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCCn1c2ccccc2c2nnc(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)nc21
InChIInChI=1S/C20H18Cl2N6OS/c1-3-8-28-14-7-5-4-6-12(14)17-19(28)25-20(27-26-17)30-10-15(29)24-18-16(22)11(2)13(21)9-23-18/h4-7,9H,3,8,10H2,1-2H3,(H,23,24,29)
InChIKeyAJZKPUUNHUZTTC-UHFFFAOYSA-N
XLogP5.13
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056331
N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 55567793
N-(2-cyanophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5289750
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
ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 3244188
2-[[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 46574244
N-(3-methoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 41316068
N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 55569552
1-(5-methylthiophen-2-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 43056358
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-(1-cyanocyclopentyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 55568964

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of 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) is N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)nc21.
What is the InChIKey of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is AJZKPUUNHUZTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6OS/c1-3-8-28-14-7-5-4-6-12(14)17-19(28)25-20(27-26-17)30-10-15(29)24-18-16(22)11(2)13(21)9-23-18/h4-7,9H,3,8,10H2,1-2H3,(H,23,24,29).
What are the key properties of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 461.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46574340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).