methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane

C22H32N2O4S — CID 178143881

IUPACmethyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane
SMILESCCC.COc1ccc(COc2cc(/C(=N/C3COCC3(C)C)SC)on2)cc1
InChIInChI=1S/C19H24N2O4S.C3H8/c1-19(2)12-23-11-16(19)20-18(26-4)15-9-17(21-25-15)24-10-13-5-7-14(22-3)8-6-13;1-3-2/h5-9,16H,10-12H2,1-4H3;3H2,1-2H3/b20-18-;
InChIKeyIKKKEVWXYPUJHF-GQQUDWLYSA-N
MW420.58 g/mol
LogP5.21
Rot. Bonds6

About methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane

methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane (PubChem CID 178143881) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane.

Molecular Properties

Compound Namemethyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane
PubChem CID178143881
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Namemethyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane
SMILESCCC.COc1ccc(COc2cc(/C(=N/C3COCC3(C)C)SC)on2)cc1
InChIInChI=1S/C19H24N2O4S.C3H8/c1-19(2)12-23-11-16(19)20-18(26-4)15-9-17(21-25-15)24-10-13-5-7-14(22-3)8-6-13;1-3-2/h5-9,16H,10-12H2,1-4H3;3H2,1-2H3/b20-18-;
InChIKeyIKKKEVWXYPUJHF-GQQUDWLYSA-N
XLogP5.21
TPSA66.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane with MolForge

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Related Compounds

methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate
CID 178144090
ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane
CID 178143985
3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboxamide
CID 68516644
3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide
CID 178143927
4-ethylsulfanyl-6-[(4-methoxyphenyl)methoxy]pyridin-3-ol
CID 157454667
3-[(4-methoxyphenyl)methoxy]-5-(2H-tetrazol-5-yl)-1,2-oxazole
CID 68558066
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
N-ethyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-amine
CID 80865438
N-[[6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]methyl]ethanamine
CID 66449623
4-[(4-methoxyphenyl)methoxy]pyrimidine
CID 162347071
[5-[2,4-difluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methanol
CID 170431668
(5Z)-5-(dimethylhydrazinylidene)-2-[(4-methoxyphenyl)methoxy]-4,7,7-trimethylcyclohept-3-en-1-ol
CID 22922373

Frequently Asked Questions

What is the IUPAC name of methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane?
The IUPAC name of methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane (CID 178143881) is methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane.
What is the SMILES notation for methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane?
The canonical SMILES for methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane is CCC.COc1ccc(COc2cc(/C(=N/C3COCC3(C)C)SC)on2)cc1.
What is the InChIKey of methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane?
The InChIKey is IKKKEVWXYPUJHF-GQQUDWLYSA-N. The full InChI is InChI=1S/C19H24N2O4S.C3H8/c1-19(2)12-23-11-16(19)20-18(26-4)15-9-17(21-25-15)24-10-13-5-7-14(22-3)8-6-13;1-3-2/h5-9,16H,10-12H2,1-4H3;3H2,1-2H3/b20-18-;.
What are the key properties of methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane?
methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane has a molecular weight of 420.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane is sourced from PubChem (CID 178143881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).