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

C25H30N4O2S — CID 38116322

IUPAC1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCN(Cc3nc(-c4ccccc4C)no3)CC2)cc1
InChIInChI=1S/C25H30N4O2S/c1-18-7-9-21(10-8-18)32-16-13-26-25(30)20-11-14-29(15-12-20)17-23-27-24(28-31-23)22-6-4-3-5-19(22)2/h3-10,20H,11-17H2,1-2H3,(H,26,30)
InChIKeyKTDVVFBOZWZMEL-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.47
Rot. Bonds8

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

1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 38116322) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
PubChem CID38116322
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCN(Cc3nc(-c4ccccc4C)no3)CC2)cc1
InChIInChI=1S/C25H30N4O2S/c1-18-7-9-21(10-8-18)32-16-13-26-25(30)20-11-14-29(15-12-20)17-23-27-24(28-31-23)22-6-4-3-5-19(22)2/h3-10,20H,11-17H2,1-2H3,(H,26,30)
InChIKeyKTDVVFBOZWZMEL-UHFFFAOYSA-N
XLogP4.47
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 43929509
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 38138415
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 38146040
N-butyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38132566
N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38138852
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylsulfanylethyl)piperidine-4-carboxamide
CID 38148507
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38141968
N-[2-(4-methylphenyl)sulfanylethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929086
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38138349
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 38116446
N-(1-methoxypropan-2-yl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43926789
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-4-carboxamide
CID 38154612

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide (CID 38116322) is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide is Cc1ccc(SCCNC(=O)C2CCN(Cc3nc(-c4ccccc4C)no3)CC2)cc1.
What is the InChIKey of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide?
The InChIKey is KTDVVFBOZWZMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-18-7-9-21(10-8-18)32-16-13-26-25(30)20-11-14-29(15-12-20)17-23-27-24(28-31-23)22-6-4-3-5-19(22)2/h3-10,20H,11-17H2,1-2H3,(H,26,30).
What are the key properties of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide?
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 38116322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).