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

C26H31ClN4O2S — CID 38154612

IUPAC1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide
SMILESCc1ccc(CSCCCNC(=O)C2CCN(Cc3nc(-c4ccccc4Cl)no3)CC2)cc1
InChIInChI=1S/C26H31ClN4O2S/c1-19-7-9-20(10-8-19)18-34-16-4-13-28-26(32)21-11-14-31(15-12-21)17-24-29-25(30-33-24)22-5-2-3-6-23(22)27/h2-3,5-10,21H,4,11-18H2,1H3,(H,28,32)
InChIKeyBWPQVKPPGZMUCI-UHFFFAOYSA-N
MW499.08 g/mol
LogP5.35
Rot. Bonds10

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

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide (PubChem CID 38154612) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide
PubChem CID38154612
Molecular FormulaC26H31ClN4O2S
Molecular Weight499.08 g/mol
Exact Mass498.19
IUPAC Name1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide
SMILESCc1ccc(CSCCCNC(=O)C2CCN(Cc3nc(-c4ccccc4Cl)no3)CC2)cc1
InChIInChI=1S/C26H31ClN4O2S/c1-19-7-9-20(10-8-19)18-34-16-4-13-28-26(32)21-11-14-31(15-12-21)17-24-29-25(30-33-24)22-5-2-3-6-23(22)27/h2-3,5-10,21H,4,11-18H2,1H3,(H,28,32)
InChIKeyBWPQVKPPGZMUCI-UHFFFAOYSA-N
XLogP5.35
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 55.35
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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38154600
N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38138852
N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 43928939
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933973
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 38138415
N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115786
N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930634
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38154883
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-cyclopentyloxypropyl)piperidine-4-carboxamide
CID 38154641
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38141968
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 38116322
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934821

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide (CID 38154612) is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide is Cc1ccc(CSCCCNC(=O)C2CCN(Cc3nc(-c4ccccc4Cl)no3)CC2)cc1.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide?
The InChIKey is BWPQVKPPGZMUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2S/c1-19-7-9-20(10-8-19)18-34-16-4-13-28-26(32)21-11-14-31(15-12-21)17-24-29-25(30-33-24)22-5-2-3-6-23(22)27/h2-3,5-10,21H,4,11-18H2,1H3,(H,28,32).
What are the key properties of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide?
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide has a molecular weight of 499.08 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 38154612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).