N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C21H29ClN4O2S — CID 43934172

IUPACN-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C21H29ClN4O2S/c1-21(2,3)29-11-9-23-20(27)16-7-5-10-26(13-16)14-18-24-19(25-28-18)15-6-4-8-17(22)12-15/h4,6,8,12,16H,5,7,9-11,13-14H2,1-3H3,(H,23,27)
InChIKeyNCERTFLCYSRXTI-UHFFFAOYSA-N
MW437.01 g/mol
LogP4.25
Rot. Bonds7

About N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43934172) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43934172
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC NameN-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C21H29ClN4O2S/c1-21(2,3)29-11-9-23-20(27)16-7-5-10-26(13-16)14-18-24-19(25-28-18)15-6-4-8-17(22)12-15/h4,6,8,12,16H,5,7,9-11,13-14H2,1-3H3,(H,23,27)
InChIKeyNCERTFLCYSRXTI-UHFFFAOYSA-N
XLogP4.25
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.25
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-(2-tert-butylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930412
N-butyl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934210
N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43922745
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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 43934078
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 43934174
N-(3-acetamidophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934264
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 43934404
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934219
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-methoxypropan-2-yl)piperidine-3-carboxamide
CID 43934339
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]piperidine-3-carboxamide
CID 43932701
N-(3-bromophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934086

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43934172) is N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is CC(C)(C)SCCNC(=O)C1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is NCERTFLCYSRXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2S/c1-21(2,3)29-11-9-23-20(27)16-7-5-10-26(13-16)14-18-24-19(25-28-18)15-6-4-8-17(22)12-15/h4,6,8,12,16H,5,7,9-11,13-14H2,1-3H3,(H,23,27).
What are the key properties of N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 437.01 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).