4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide

C18H23FN4OS — CID 1453556

IUPAC4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C18H23FN4OS/c1-12(2)11-20-18(25)23-9-7-14(8-10-23)17-21-16(22-24-17)13-3-5-15(19)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,20,25)
InChIKeyKHCVKPRCUSHSPJ-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.59
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide (PubChem CID 1453556) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide
PubChem CID1453556
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C18H23FN4OS/c1-12(2)11-20-18(25)23-9-7-14(8-10-23)17-21-16(22-24-17)13-3-5-15(19)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,20,25)
InChIKeyKHCVKPRCUSHSPJ-UHFFFAOYSA-N
XLogP3.59
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.59
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-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide (CID 1453556) is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide is CC(C)CNC(=S)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide?
The InChIKey is KHCVKPRCUSHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-12(2)11-20-18(25)23-9-7-14(8-10-23)17-21-16(22-24-17)13-3-5-15(19)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,20,25).
What are the key properties of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide?
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide has a molecular weight of 362.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1453556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).