O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate

C21H26N2O4S2 — CID 118547194

IUPACO-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1c(C(=O)NCC2CCOC2)noc1CCCc1ccccc1
InChIInChI=1S/C21H26N2O4S2/c1-29-21(28)26-14-17-18(9-5-8-15-6-3-2-4-7-15)27-23-19(17)20(24)22-12-16-10-11-25-13-16/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,24)
InChIKeyRSGQVZWJZORYMP-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.78
Rot. Bonds9

About O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate

O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate (PubChem CID 118547194) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
PubChem CID118547194
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC NameO-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1c(C(=O)NCC2CCOC2)noc1CCCc1ccccc1
InChIInChI=1S/C21H26N2O4S2/c1-29-21(28)26-14-17-18(9-5-8-15-6-3-2-4-7-15)27-23-19(17)20(24)22-12-16-10-11-25-13-16/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,24)
InChIKeyRSGQVZWJZORYMP-UHFFFAOYSA-N
XLogP3.78
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate (CID 118547194) is O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate is CSC(=S)OCc1c(C(=O)NCC2CCOC2)noc1CCCc1ccccc1.
What is the InChIKey of O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The InChIKey is RSGQVZWJZORYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-29-21(28)26-14-17-18(9-5-8-15-6-3-2-4-7-15)27-23-19(17)20(24)22-12-16-10-11-25-13-16/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,24).
What are the key properties of O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate has a molecular weight of 434.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(oxolan-3-ylmethylcarbamoyl)-5-(3-phenylpropyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 118547194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).