2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide

C18H18N4O2S — CID 7259029

IUPAC2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
SMILESCc1ccc2nc(SCC(=O)NCCc3ccccc3)nc(=O)n2c1
InChIInChI=1S/C18H18N4O2S/c1-13-7-8-15-20-17(21-18(24)22(15)11-13)25-12-16(23)19-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,23)
InChIKeyLEGULFBTPBZUKT-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.85
Rot. Bonds6

About 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide

2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 7259029) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID7259029
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
SMILESCc1ccc2nc(SCC(=O)NCCc3ccccc3)nc(=O)n2c1
InChIInChI=1S/C18H18N4O2S/c1-13-7-8-15-20-17(21-18(24)22(15)11-13)25-12-16(23)19-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,23)
InChIKeyLEGULFBTPBZUKT-UHFFFAOYSA-N
XLogP1.85
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide (CID 7259029) is 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide is Cc1ccc2nc(SCC(=O)NCCc3ccccc3)nc(=O)n2c1.
What is the InChIKey of 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is LEGULFBTPBZUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-7-8-15-20-17(21-18(24)22(15)11-13)25-12-16(23)19-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,23).
What are the key properties of 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide?
2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 354.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 7259029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).