(4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C15H22N2O3S2 — CID 86777007

IUPAC(4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCc1nc(COC(=O)CSC(=S)N2CCC(C)CC2)oc1C
InChIInChI=1S/C15H22N2O3S2/c1-10-4-6-17(7-5-10)15(21)22-9-14(18)19-8-13-16-11(2)12(3)20-13/h10H,4-9H2,1-3H3
InChIKeyALNYLQBLZYFWDF-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.08
Rot. Bonds4

About (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

(4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 86777007) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name(4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID86777007
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name(4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCc1nc(COC(=O)CSC(=S)N2CCC(C)CC2)oc1C
InChIInChI=1S/C15H22N2O3S2/c1-10-4-6-17(7-5-10)15(21)22-9-14(18)19-8-13-16-11(2)12(3)20-13/h10H,4-9H2,1-3H3
InChIKeyALNYLQBLZYFWDF-UHFFFAOYSA-N
XLogP3.08
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 86777007) is (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is Cc1nc(COC(=O)CSC(=S)N2CCC(C)CC2)oc1C.
What is the InChIKey of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is ALNYLQBLZYFWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-10-4-6-17(7-5-10)15(21)22-9-14(18)19-8-13-16-11(2)12(3)20-13/h10H,4-9H2,1-3H3.
What are the key properties of (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
(4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 342.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,3-oxazol-2-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 86777007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).