2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C19H23N5O2S — CID 653644

IUPAC2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C
InChIInChI=1S/C19H23N5O2S/c1-12-6-4-5-9-24(12)16(25)11-27-19-20-18-17(21-22-19)14-10-13(26-3)7-8-15(14)23(18)2/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyOWUOQDAAMCGYJQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.02
Rot. Bonds4

About 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 653644) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID653644
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C
InChIInChI=1S/C19H23N5O2S/c1-12-6-4-5-9-24(12)16(25)11-27-19-20-18-17(21-22-19)14-10-13(26-3)7-8-15(14)23(18)2/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyOWUOQDAAMCGYJQ-UHFFFAOYSA-N
XLogP3.02
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 653644) is 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is COc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C.
What is the InChIKey of 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is OWUOQDAAMCGYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-12-6-4-5-9-24(12)16(25)11-27-19-20-18-17(21-22-19)14-10-13(26-3)7-8-15(14)23(18)2/h7-8,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 385.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 653644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).