4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide

C20H29N3O2S2 — CID 4994095

IUPAC4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCCC(C)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2SC)CC1
InChIInChI=1S/C20H29N3O2S2/c1-4-14(2)17-13-25-20(24)23(17)15-9-11-22(12-10-15)19(26)21-16-7-5-6-8-18(16)27-3/h5-8,14-15,17H,4,9-13H2,1-3H3,(H,21,26)
InChIKeyJLAXJTZXEQUSIF-UHFFFAOYSA-N
MW407.61 g/mol
LogP4.44
Rot. Bonds5

About 4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide

4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide (PubChem CID 4994095) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide
PubChem CID4994095
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Name4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCCC(C)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2SC)CC1
InChIInChI=1S/C20H29N3O2S2/c1-4-14(2)17-13-25-20(24)23(17)15-9-11-22(12-10-15)19(26)21-16-7-5-6-8-18(16)27-3/h5-8,14-15,17H,4,9-13H2,1-3H3,(H,21,26)
InChIKeyJLAXJTZXEQUSIF-UHFFFAOYSA-N
XLogP4.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide (CID 4994095) is 4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide is CCC(C)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2SC)CC1.
What is the InChIKey of 4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide?
The InChIKey is JLAXJTZXEQUSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-4-14(2)17-13-25-20(24)23(17)15-9-11-22(12-10-15)19(26)21-16-7-5-6-8-18(16)27-3/h5-8,14-15,17H,4,9-13H2,1-3H3,(H,21,26).
What are the key properties of 4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide?
4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide has a molecular weight of 407.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-yl-2-oxo-1,3-oxazolidin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4994095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).