N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C25H29FN4O3S — CID 43930977

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4ccccc4F)C3)n2)cc1
InChIInChI=1S/C25H29FN4O3S/c1-32-21-10-8-18(9-11-21)24-28-23(33-29-24)16-30-13-4-6-19(15-30)25(31)27-12-14-34-17-20-5-2-3-7-22(20)26/h2-3,5,7-11,19H,4,6,12-17H2,1H3,(H,27,31)
InChIKeyBSURUYDYNMFVMH-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.15
Rot. Bonds10

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43930977) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43930977
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4ccccc4F)C3)n2)cc1
InChIInChI=1S/C25H29FN4O3S/c1-32-21-10-8-18(9-11-21)24-28-23(33-29-24)16-30-13-4-6-19(15-30)25(31)27-12-14-34-17-20-5-2-3-7-22(20)26/h2-3,5,7-11,19H,4,6,12-17H2,1H3,(H,27,31)
InChIKeyBSURUYDYNMFVMH-UHFFFAOYSA-N
XLogP4.15
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.15
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-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930787
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43930780
N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930359
N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931917
N-[2-(4-chlorophenyl)sulfanylethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930782
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43932061
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931428
N-cyclopropyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930815
N-[3-(2-ethoxyphenyl)propyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930981
N-[3-(4-methoxyphenyl)propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930545
N-cyclohexyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930723
1-[(2-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 132672164

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43930977) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is COc1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4ccccc4F)C3)n2)cc1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is BSURUYDYNMFVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-32-21-10-8-18(9-11-21)24-28-23(33-29-24)16-30-13-4-6-19(15-30)25(31)27-12-14-34-17-20-5-2-3-7-22(20)26/h2-3,5,7-11,19H,4,6,12-17H2,1H3,(H,27,31).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43930977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).