N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide

C26H32N4O2S — CID 38115786

IUPACN-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCc1cccc(CSCCCNC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1
InChIInChI=1S/C26H32N4O2S/c1-20-7-5-8-21(17-20)19-33-16-6-13-27-26(31)23-11-14-30(15-12-23)18-24-28-25(29-32-24)22-9-3-2-4-10-22/h2-5,7-10,17,23H,6,11-16,18-19H2,1H3,(H,27,31)
InChIKeyNNXNXNAEDRIFLU-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.70
Rot. Bonds10

About N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide

N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 38115786) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
PubChem CID38115786
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC NameN-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCc1cccc(CSCCCNC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1
InChIInChI=1S/C26H32N4O2S/c1-20-7-5-8-21(17-20)19-33-16-6-13-27-26(31)23-11-14-30(15-12-23)18-24-28-25(29-32-24)22-9-3-2-4-10-22/h2-5,7-10,17,23H,6,11-16,18-19H2,1H3,(H,27,31)
InChIKeyNNXNXNAEDRIFLU-UHFFFAOYSA-N
XLogP4.70
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38138852
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 38139524
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43934393
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43932698
N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38154600
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide
CID 38154612
N-[3-(2-chlorophenyl)propyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140582
N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140998
N-[3-(azepan-1-yl)propyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140624
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38141968
N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 43928939
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-4-carboxamide
CID 38146913

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide (CID 38115786) is N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide is Cc1cccc(CSCCCNC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1.
What is the InChIKey of N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide?
The InChIKey is NNXNXNAEDRIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-20-7-5-8-21(17-20)19-33-16-6-13-27-26(31)23-11-14-30(15-12-23)18-24-28-25(29-32-24)22-9-3-2-4-10-22/h2-5,7-10,17,23H,6,11-16,18-19H2,1H3,(H,27,31).
What are the key properties of N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide?
N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38115786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).