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

C20H25N5O2S — CID 646257

IUPAC2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCC(C)CC3)nc1n2C
InChIInChI=1S/C20H25N5O2S/c1-4-27-14-5-6-16-15(11-14)18-19(24(16)3)21-20(23-22-18)28-12-17(26)25-9-7-13(2)8-10-25/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeySQYBDUCCSLNIRD-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.27
Rot. Bonds5

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

2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 646257) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID646257
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCC(C)CC3)nc1n2C
InChIInChI=1S/C20H25N5O2S/c1-4-27-14-5-6-16-15(11-14)18-19(24(16)3)21-20(23-22-18)28-12-17(26)25-9-7-13(2)8-10-25/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeySQYBDUCCSLNIRD-UHFFFAOYSA-N
XLogP3.27
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 646257) is 2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCC(C)CC3)nc1n2C.
What is the InChIKey of 2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is SQYBDUCCSLNIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-4-27-14-5-6-16-15(11-14)18-19(24(16)3)21-20(23-22-18)28-12-17(26)25-9-7-13(2)8-10-25/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of 2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 399.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 646257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).