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

C29H35N5O3 — CID 43932254

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(N5CCCC5=O)cc4)C3)n2)cc1
InChIInChI=1S/C29H35N5O3/c1-29(2,3)22-10-8-20(9-11-22)27-31-25(37-32-27)19-33-16-4-6-21(18-33)28(36)30-23-12-14-24(15-13-23)34-17-5-7-26(34)35/h8-15,21H,4-7,16-19H2,1-3H3,(H,30,36)
InChIKeyMCVKYVBCFOWXGX-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.01
Rot. Bonds6

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (PubChem CID 43932254) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
PubChem CID43932254
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(N5CCCC5=O)cc4)C3)n2)cc1
InChIInChI=1S/C29H35N5O3/c1-29(2,3)22-10-8-20(9-11-22)27-31-25(37-32-27)19-33-16-4-6-21(18-33)28(36)30-23-12-14-24(15-13-23)34-17-5-7-26(34)35/h8-15,21H,4-7,16-19H2,1-3H3,(H,30,36)
InChIKeyMCVKYVBCFOWXGX-UHFFFAOYSA-N
XLogP5.01
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.01
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-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43933525
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
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-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 43932028
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43931975
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-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-4-carboxamide
CID 38145370
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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (CID 43932254) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccc(N5CCCC5=O)cc4)C3)n2)cc1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is MCVKYVBCFOWXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-29(2,3)22-10-8-20(9-11-22)27-31-25(37-32-27)19-33-16-4-6-21(18-33)28(36)30-23-12-14-24(15-13-23)34-17-5-7-26(34)35/h8-15,21H,4-7,16-19H2,1-3H3,(H,30,36).
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 5.01, 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-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).