[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone

C23H28N4O6S — CID 3849791

IUPAC[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)c3ccc(SC)cc3OC)CCO2)n1
InChIInChI=1S/C23H28N4O6S/c1-5-10-31-21-24-22(32-11-6-2)26-23(25-21)33-15-16-14-27(9-12-30-16)20(28)18-8-7-17(34-4)13-19(18)29-3/h5-8,13,16H,1-2,9-12,14-15H2,3-4H3
InChIKeyUNPLYFLTXJYBLF-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.65
Rot. Bonds12

About [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone

[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone (PubChem CID 3849791) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
PubChem CID3849791
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)c3ccc(SC)cc3OC)CCO2)n1
InChIInChI=1S/C23H28N4O6S/c1-5-10-31-21-24-22(32-11-6-2)26-23(25-21)33-15-16-14-27(9-12-30-16)20(28)18-8-7-17(34-4)13-19(18)29-3/h5-8,13,16H,1-2,9-12,14-15H2,3-4H3
InChIKeyUNPLYFLTXJYBLF-UHFFFAOYSA-N
XLogP2.65
TPSA105.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-methylsulfanylphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone
CID 74228530
1-[3,5-difluoro-4-[[4-(2-methoxy-4-methylsulfanylbenzoyl)morpholin-2-yl]methoxy]phenyl]propan-1-one
CID 3768137
[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methyl-5-phenylfuran-3-yl)methanone
CID 3866501
1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone
CID 4679305
(2-methoxy-4-methylsulfanylphenyl)-morpholin-4-ylmethanone
CID 4661838
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide
CID 3777711
(4-bromo-2-methoxyphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 78988641
1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-(9H-fluoren-9-yl)ethanone
CID 3442233
1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone
CID 3762778
1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3683119
(2-methoxy-4-methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 4635913
2-[4-(2-prop-2-enoxybenzoyl)morpholin-2-yl]acetic acid
CID 119248384

Frequently Asked Questions

What is the IUPAC name of [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The IUPAC name of [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone (CID 3849791) is [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The canonical SMILES for [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone is C=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)c3ccc(SC)cc3OC)CCO2)n1.
What is the InChIKey of [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The InChIKey is UNPLYFLTXJYBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-5-10-31-21-24-22(32-11-6-2)26-23(25-21)33-15-16-14-27(9-12-30-16)20(28)18-8-7-17(34-4)13-19(18)29-3/h5-8,13,16H,1-2,9-12,14-15H2,3-4H3.
What are the key properties of [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone has a molecular weight of 488.57 g/mol, XLogP of 2.65, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 3849791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).