[3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine

C21H28N2O4S2 — CID 144677046

IUPAC[3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNCC1CCOC1.O=Cc1noc(CCCc2ccccc2)c1COC(=S)S
InChIInChI=1S/C15H15NO3S2.C6H13NO/c17-9-13-12(10-18-15(20)21)14(19-16-13)8-4-7-11-5-2-1-3-6-11;1-7-4-6-2-3-8-5-6/h1-3,5-6,9H,4,7-8,10H2,(H,20,21);6-7H,2-5H2,1H3
InChIKeyJYMIQTFXTVXNIY-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.64
Rot. Bonds9

About [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine

[3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine (PubChem CID 144677046) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name[3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine
PubChem CID144677046
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name[3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNCC1CCOC1.O=Cc1noc(CCCc2ccccc2)c1COC(=S)S
InChIInChI=1S/C15H15NO3S2.C6H13NO/c17-9-13-12(10-18-15(20)21)14(19-16-13)8-4-7-11-5-2-1-3-6-11;1-7-4-6-2-3-8-5-6/h1-3,5-6,9H,4,7-8,10H2,(H,20,21);6-7H,2-5H2,1H3
InChIKeyJYMIQTFXTVXNIY-UHFFFAOYSA-N
XLogP3.64
TPSA73.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethyl-4-[piperidin-4-yloxy-(4-propan-2-ylphenyl)methyl]-1,2-oxazole
CID 44457865
O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
CID 90325993
O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
CID 90326010
N-(tetrahydrofuran-3-ylmethyl)-4-formyl-5-[3-(2-fluorophenyl)propyl]isoxazole-3-carboxamide
CID 90326242
5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole
CID 118596342
O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
CID 147420351
O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate
CID 147817197
5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(2-methylphenyl)-1,2-oxazole
CID 118422190
N-(tetrahydrofuran-3-ylmethyl)-4-hydroxymethyl-5-(3-phenylpropyl)isoxazole-3-carboxamide
CID 118536619
4-methyl-N-(oxolan-3-ylmethyl)-5-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
CID 118536696
N-(tetrahydrofuran-3-ylmethyl)-4-formyl-5-(3-phenylpropyl)isoxazole-3-carboxamide
CID 118536723
O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
CID 118547194

Frequently Asked Questions

What is the IUPAC name of [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine?
The IUPAC name of [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine (CID 144677046) is [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine.
What is the SMILES notation for [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine?
The canonical SMILES for [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine is CNCC1CCOC1.O=Cc1noc(CCCc2ccccc2)c1COC(=S)S.
What is the InChIKey of [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine?
The InChIKey is JYMIQTFXTVXNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2.C6H13NO/c17-9-13-12(10-18-15(20)21)14(19-16-13)8-4-7-11-5-2-1-3-6-11;1-7-4-6-2-3-8-5-6/h1-3,5-6,9H,4,7-8,10H2,(H,20,21);6-7H,2-5H2,1H3.
What are the key properties of [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine?
[3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine has a molecular weight of 436.60 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyl-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methoxymethanedithioic acid;N-methyl-1-(oxolan-3-yl)methanamine is sourced from PubChem (CID 144677046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).