2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C20H25N5O2S — CID 6402987

IUPAC2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCCOc1ccc2[nH]c3nc(SCC(=O)N[C@@H]4CCCC[C@H]4C)nnc3c2c1
InChIInChI=1S/C20H25N5O2S/c1-3-27-13-8-9-16-14(10-13)18-19(22-16)23-20(25-24-18)28-11-17(26)21-15-7-5-4-6-12(15)2/h8-10,12,15H,3-7,11H2,1-2H3,(H,21,26)(H,22,23,25)/t12-,15-/m1/s1
InChIKeyAMQONPQDTGNULC-IUODEOHRSA-N
MW399.52 g/mol
LogP3.69
Rot. Bonds6

About 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 6402987) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID6402987
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCCOc1ccc2[nH]c3nc(SCC(=O)N[C@@H]4CCCC[C@H]4C)nnc3c2c1
InChIInChI=1S/C20H25N5O2S/c1-3-27-13-8-9-16-14(10-13)18-19(22-16)23-20(25-24-18)28-11-17(26)21-15-7-5-4-6-12(15)2/h8-10,12,15H,3-7,11H2,1-2H3,(H,21,26)(H,22,23,25)/t12-,15-/m1/s1
InChIKeyAMQONPQDTGNULC-IUODEOHRSA-N
XLogP3.69
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole
CID 23800643
N-cyclopentyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401573
2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3216497
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2082365
2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 51687380
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 51552849
2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 6404400
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404447
N-(2-ethoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813205
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11918370
1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404421

Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 6402987) is 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is CCOc1ccc2[nH]c3nc(SCC(=O)N[C@@H]4CCCC[C@H]4C)nnc3c2c1.
What is the InChIKey of 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is AMQONPQDTGNULC-IUODEOHRSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-3-27-13-8-9-16-14(10-13)18-19(22-16)23-20(25-24-18)28-11-17(26)21-15-7-5-4-6-12(15)2/h8-10,12,15H,3-7,11H2,1-2H3,(H,21,26)(H,22,23,25)/t12-,15-/m1/s1.
What are the key properties of 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 6402987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).