1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C25H30N4O3S — CID 16508467

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CC(C)OC(C)C3)n2CCc2ccccc2)cc1
InChIInChI=1S/C25H30N4O3S/c1-18-15-28(16-19(2)32-18)23(30)17-33-25-27-26-24(21-9-11-22(31-3)12-10-21)29(25)14-13-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3
InChIKeyPZRIDIYMYOAHIL-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.92
Rot. Bonds8

About 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16508467) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16508467
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CC(C)OC(C)C3)n2CCc2ccccc2)cc1
InChIInChI=1S/C25H30N4O3S/c1-18-15-28(16-19(2)32-18)23(30)17-33-25-27-26-24(21-9-11-22(31-3)12-10-21)29(25)14-13-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3
InChIKeyPZRIDIYMYOAHIL-UHFFFAOYSA-N
XLogP3.92
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
N'-[2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25478256
methyl (2S)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7634291
3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631604
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508428
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 2436171
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2482787
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508423
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2401344
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7278257

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16508467) is 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)N3CC(C)OC(C)C3)n2CCc2ccccc2)cc1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PZRIDIYMYOAHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-18-15-28(16-19(2)32-18)23(30)17-33-25-27-26-24(21-9-11-22(31-3)12-10-21)29(25)14-13-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 466.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16508467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).