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

C18H21N5OS — CID 6411885

IUPAC1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)C(C)C1
InChIInChI=1S/C18H21N5OS/c1-11-7-8-23(12(2)9-11)15(24)10-25-18-20-17-16(21-22-18)13-5-3-4-6-14(13)19-17/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,22)
InChIKeyCMGLOLDKUMMUOA-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.25
Rot. Bonds3

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

1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (PubChem CID 6411885) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
PubChem CID6411885
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)C(C)C1
InChIInChI=1S/C18H21N5OS/c1-11-7-8-23(12(2)9-11)15(24)10-25-18-20-17-16(21-22-18)13-5-3-4-6-14(13)19-17/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,22)
InChIKeyCMGLOLDKUMMUOA-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6404345
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-[(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-cyclopentyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401573
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 43813316
N-cycloheptyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6409102
N-methyl-N-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 23827369
1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 17308902
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (CID 6411885) is 1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is CC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)C(C)C1.
What is the InChIKey of 1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The InChIKey is CMGLOLDKUMMUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-11-7-8-23(12(2)9-11)15(24)10-25-18-20-17-16(21-22-18)13-5-3-4-6-14(13)19-17/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,22).
What are the key properties of 1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
1-(2,4-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 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 6411885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).