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

C25H30N4O2S — CID 43930359

IUPACN-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4ccccc4)C3)n2)cc1
InChIInChI=1S/C25H30N4O2S/c1-19-9-11-21(12-10-19)24-27-23(31-28-24)17-29-14-5-8-22(16-29)25(30)26-13-15-32-18-20-6-3-2-4-7-20/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H,26,30)
InChIKeyRBANJRGMSMMJKN-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.31
Rot. Bonds9

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

N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43930359) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43930359
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4ccccc4)C3)n2)cc1
InChIInChI=1S/C25H30N4O2S/c1-19-9-11-21(12-10-19)24-27-23(31-28-24)17-29-14-5-8-22(16-29)25(30)26-13-15-32-18-20-6-3-2-4-7-20/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H,26,30)
InChIKeyRBANJRGMSMMJKN-UHFFFAOYSA-N
XLogP4.31
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.31
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-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930634
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 43930308
N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931917
N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932272
N-[2-(4-methylphenyl)sulfanylethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929086
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930787
N-(2-tert-butylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930412
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43932699
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930977
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
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43930780

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43930359) is N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is Cc1ccc(-c2noc(CN3CCCC(C(=O)NCCSCc4ccccc4)C3)n2)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is RBANJRGMSMMJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-19-9-11-21(12-10-19)24-27-23(31-28-24)17-29-14-5-8-22(16-29)25(30)26-13-15-32-18-20-6-3-2-4-7-20/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H,26,30).
What are the key properties of N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43930359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).