N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide

C27H26N4O3S — CID 46606087

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C27H26N4O3S/c1-18(22-16-21(33-2)14-15-23(22)34-3)28-24(32)17-35-27-29-25(19-10-6-4-7-11-19)26(30-31-27)20-12-8-5-9-13-20/h4-16,18H,17H2,1-3H3,(H,28,32)
InChIKeyCZYFEWHSGBPJGV-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.19
Rot. Bonds9

About N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 46606087) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID46606087
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C27H26N4O3S/c1-18(22-16-21(33-2)14-15-23(22)34-3)28-24(32)17-35-27-29-25(19-10-6-4-7-11-19)26(30-31-27)20-12-8-5-9-13-20/h4-16,18H,17H2,1-3H3,(H,28,32)
InChIKeyCZYFEWHSGBPJGV-UHFFFAOYSA-N
XLogP5.19
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 8806676
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 9478267
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51207601
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 51214703
2-anilino-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 119691812
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
CID 92897232
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41250816
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 6418375
N-[1-(2,5-dimethoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 85019951
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414091

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 46606087) is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is COc1ccc(OC)c(C(C)NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is CZYFEWHSGBPJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18(22-16-21(33-2)14-15-23(22)34-3)28-24(32)17-35-27-29-25(19-10-6-4-7-11-19)26(30-31-27)20-12-8-5-9-13-20/h4-16,18H,17H2,1-3H3,(H,28,32).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 486.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46606087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).