2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate

C21H21N3O4S — CID 73328086

IUPAC2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate
SMILESN#CC1C(=O)NC(SCC(=O)OCCOc2ccccc2)NC1c1ccccc1
InChIInChI=1S/C21H21N3O4S/c22-13-17-19(15-7-3-1-4-8-15)23-21(24-20(17)26)29-14-18(25)28-12-11-27-16-9-5-2-6-10-16/h1-10,17,19,21,23H,11-12,14H2,(H,24,26)
InChIKeyUPEPGDPXYDUUJZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.23
Rot. Bonds8

About 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate

2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate (PubChem CID 73328086) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate
PubChem CID73328086
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate
SMILESN#CC1C(=O)NC(SCC(=O)OCCOc2ccccc2)NC1c1ccccc1
InChIInChI=1S/C21H21N3O4S/c22-13-17-19(15-7-3-1-4-8-15)23-21(24-20(17)26)29-14-18(25)28-12-11-27-16-9-5-2-6-10-16/h1-10,17,19,21,23H,11-12,14H2,(H,24,26)
InChIKeyUPEPGDPXYDUUJZ-UHFFFAOYSA-N
XLogP2.23
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 84932483
2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile
CID 73340986
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 73340992
2-phenoxyethyl 2-aminoacetate
CID 61302270
2-[[5-cyano-4-(furan-2-yl)-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 78217807
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid
CID 70425950
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
2-cyano-N-[[4-(2-phenoxyethoxy)phenyl]methyl]acetamide
CID 20992997
2-phenoxyethyl 4-(cyanomethyl)benzoate
CID 82179689
2-phenoxyethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135439276

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate (CID 73328086) is 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate is N#CC1C(=O)NC(SCC(=O)OCCOc2ccccc2)NC1c1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate?
The InChIKey is UPEPGDPXYDUUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c22-13-17-19(15-7-3-1-4-8-15)23-21(24-20(17)26)29-14-18(25)28-12-11-27-16-9-5-2-6-10-16/h1-10,17,19,21,23H,11-12,14H2,(H,24,26).
What are the key properties of 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate?
2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate has a molecular weight of 411.48 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate is sourced from PubChem (CID 73328086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).