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

C26H32N4O2S — CID 38138852

IUPACN-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccccc1-c1noc(CN2CCC(C(=O)NCCCSCc3ccccc3)CC2)n1
InChIInChI=1S/C26H32N4O2S/c1-20-8-5-6-11-23(20)25-28-24(32-29-25)18-30-15-12-22(13-16-30)26(31)27-14-7-17-33-19-21-9-3-2-4-10-21/h2-6,8-11,22H,7,12-19H2,1H3,(H,27,31)
InChIKeyMLVFBCFKQKUXHP-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.70
Rot. Bonds10

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

N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 38138852) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
PubChem CID38138852
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC NameN-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccccc1-c1noc(CN2CCC(C(=O)NCCCSCc3ccccc3)CC2)n1
InChIInChI=1S/C26H32N4O2S/c1-20-8-5-6-11-23(20)25-28-24(32-29-25)18-30-15-12-22(13-16-30)26(31)27-14-7-17-33-19-21-9-3-2-4-10-21/h2-6,8-11,22H,7,12-19H2,1H3,(H,27,31)
InChIKeyMLVFBCFKQKUXHP-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-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-butyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38132566
N-[3-[(3-methylphenyl)methylsulfanyl]propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115786
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 38138415
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 38116322
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-(2,3-dihydroindol-1-yl)propyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38138349
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-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-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 38116446
N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932272

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 38138852) is N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is Cc1ccccc1-c1noc(CN2CCC(C(=O)NCCCSCc3ccccc3)CC2)n1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The InChIKey is MLVFBCFKQKUXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-20-8-5-6-11-23(20)25-28-24(32-29-25)18-30-15-12-22(13-16-30)26(31)27-14-7-17-33-19-21-9-3-2-4-10-21/h2-6,8-11,22H,7,12-19H2,1H3,(H,27,31).
What are the key properties of N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
N-(3-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-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-benzylsulfanylpropyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38138852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).