1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

C18H21N5OS — CID 6404345

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C18H21N5OS/c1-11-6-5-7-12(2)23(11)15(24)10-25-18-20-17-16(21-22-18)13-8-3-4-9-14(13)19-17/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,19,20,22)/t11-,12+
InChIKeyCVFDLBYQAFGNRU-TXEJJXNPSA-N
MW355.47 g/mol
LogP3.39
Rot. Bonds3

About 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (PubChem CID 6404345) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
PubChem CID6404345
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C18H21N5OS/c1-11-6-5-7-12(2)23(11)15(24)10-25-18-20-17-16(21-22-18)13-8-3-4-9-14(13)19-17/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,19,20,22)/t11-,12+
InChIKeyCVFDLBYQAFGNRU-TXEJJXNPSA-N
XLogP3.39
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6411885
N-cyclopentyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401573
N-cycloheptyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6409102
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]imidazolidin-2-one
CID 6405243
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 51552849
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 7447796
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
N-methyl-N-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 23827369
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (CID 6404345) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The InChIKey is CVFDLBYQAFGNRU-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-11-6-5-7-12(2)23(11)15(24)10-25-18-20-17-16(21-22-18)13-8-3-4-9-14(13)19-17/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,19,20,22)/t11-,12+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone has a molecular weight of 355.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 6404345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).