1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide

C23H27FN4O3S — CID 43931847

IUPAC1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCSCc1ccco1)C1CCCN(Cc2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C23H27FN4O3S/c24-19-8-6-17(7-9-19)22-26-21(31-27-22)15-28-11-1-4-18(14-28)23(29)25-10-3-13-32-16-20-5-2-12-30-20/h2,5-9,12,18H,1,3-4,10-11,13-16H2,(H,25,29)
InChIKeyPJZQAWHFZNZALH-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.12
Rot. Bonds10

About 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide

1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide (PubChem CID 43931847) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide
PubChem CID43931847
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCSCc1ccco1)C1CCCN(Cc2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C23H27FN4O3S/c24-19-8-6-17(7-9-19)22-26-21(31-27-22)15-28-11-1-4-18(14-28)23(29)25-10-3-13-32-16-20-5-2-12-30-20/h2,5-9,12,18H,1,3-4,10-11,13-16H2,(H,25,29)
InChIKeyPJZQAWHFZNZALH-UHFFFAOYSA-N
XLogP4.12
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931917
N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930634
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide
CID 38145180
N-[3-(furan-2-ylmethylsulfanyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38149637
N-[3-(dimethylamino)propyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931739
N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932272
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide
CID 38146913
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931764
N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930359
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43932699
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930977
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(N-methylanilino)ethyl]piperidine-3-carboxamide
CID 43931800

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide (CID 43931847) is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide is O=C(NCCCSCc1ccco1)C1CCCN(Cc2nc(-c3ccc(F)cc3)no2)C1.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide?
The InChIKey is PJZQAWHFZNZALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c24-19-8-6-17(7-9-19)22-26-21(31-27-22)15-28-11-1-4-18(14-28)23(29)25-10-3-13-32-16-20-5-2-12-30-20/h2,5-9,12,18H,1,3-4,10-11,13-16H2,(H,25,29).
What are the key properties of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide?
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 43931847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).