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

C27H31N5O2 — CID 43932028

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(CC#N)cc4)C3)n2)cc1
InChIInChI=1S/C27H31N5O2/c1-27(2,3)22-10-8-20(9-11-22)25-30-24(34-31-25)18-32-16-4-5-21(17-32)26(33)29-23-12-6-19(7-13-23)14-15-28/h6-13,21H,4-5,14,16-18H2,1-3H3,(H,29,33)
InChIKeyLYXXHOOQCQBTNP-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.95
Rot. Bonds6

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide (PubChem CID 43932028) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
PubChem CID43932028
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(CC#N)cc4)C3)n2)cc1
InChIInChI=1S/C27H31N5O2/c1-27(2,3)22-10-8-20(9-11-22)25-30-24(34-31-25)18-32-16-4-5-21(17-32)26(33)29-23-12-6-19(7-13-23)14-15-28/h6-13,21H,4-5,14,16-18H2,1-3H3,(H,29,33)
InChIKeyLYXXHOOQCQBTNP-UHFFFAOYSA-N
XLogP4.95
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 43933299
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43931974
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 43931961
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43932116
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43931975
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43932254
N-(4-bromo-3-methylphenyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932035
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 43931962
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 43933379
N-phenyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929041
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931833
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43932300

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide (CID 43932028) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(CC#N)cc4)C3)n2)cc1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is LYXXHOOQCQBTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-27(2,3)22-10-8-20(9-11-22)25-30-24(34-31-25)18-32-16-4-5-21(17-32)26(33)29-23-12-6-19(7-13-23)14-15-28/h6-13,21H,4-5,14,16-18H2,1-3H3,(H,29,33).
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.95, 6 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-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).