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

C28H35ClN4O2S — CID 43932268

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCCCSc4ccc(Cl)cc4)C3)n2)cc1
InChIInChI=1S/C28H35ClN4O2S/c1-28(2,3)22-9-7-20(8-10-22)26-31-25(35-32-26)19-33-16-4-6-21(18-33)27(34)30-15-5-17-36-24-13-11-23(29)12-14-24/h7-14,21H,4-6,15-19H2,1-3H3,(H,30,34)
InChIKeyQOBQXGTVNPFIGR-UHFFFAOYSA-N
MW527.13 g/mol
LogP6.20
Rot. Bonds9

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide (PubChem CID 43932268) has the molecular formula C28H35ClN4O2S and a molecular weight of 527.13 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide
PubChem CID43932268
Molecular FormulaC28H35ClN4O2S
Molecular Weight527.13 g/mol
Exact Mass526.22
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCCCSc4ccc(Cl)cc4)C3)n2)cc1
InChIInChI=1S/C28H35ClN4O2S/c1-28(2,3)22-9-7-20(8-10-22)26-31-25(35-32-26)19-33-16-4-6-21(18-33)27(34)30-15-5-17-36-24-13-11-23(29)12-14-24/h7-14,21H,4-6,15-19H2,1-3H3,(H,30,34)
InChIKeyQOBQXGTVNPFIGR-UHFFFAOYSA-N
XLogP6.20
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.13
LogP ≤ 56.20
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-chlorophenyl)sulfanylpropyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929356
N-[2-(4-chlorophenyl)sulfanylethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930782
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(dimethylamino)propyl]piperidine-3-carboxamide
CID 43932163
N-(3-benzylsulfanylpropyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932272
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-cyclohexyloxypropyl)piperidine-3-carboxamide
CID 43932281
N-[2-(4-methylphenyl)sulfanylethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929086
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43932061
N-(2-tert-butylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930412
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43930780
N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140998
N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930634
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930787

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide (CID 43932268) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCCCSc4ccc(Cl)cc4)C3)n2)cc1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide?
The InChIKey is QOBQXGTVNPFIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2S/c1-28(2,3)22-9-7-20(8-10-22)26-31-25(35-32-26)19-33-16-4-6-21(18-33)27(34)30-15-5-17-36-24-13-11-23(29)12-14-24/h7-14,21H,4-6,15-19H2,1-3H3,(H,30,34).
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide has a molecular weight of 527.13 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).