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

C33H38N4O3 — CID 43932338

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4cccc(OCCc5ccccc5)c4)C3)n2)cc1
InChIInChI=1S/C33H38N4O3/c1-33(2,3)27-16-14-25(15-17-27)31-35-30(40-36-31)23-37-19-8-11-26(22-37)32(38)34-28-12-7-13-29(21-28)39-20-18-24-9-5-4-6-10-24/h4-7,9-10,12-17,21,26H,8,11,18-20,22-23H2,1-3H3,(H,34,38)
InChIKeyNHXFYJBSONWYKW-UHFFFAOYSA-N
MW538.69 g/mol
LogP6.51
Rot. Bonds9

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide (PubChem CID 43932338) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide
PubChem CID43932338
Molecular FormulaC33H38N4O3
Molecular Weight538.69 g/mol
Exact Mass538.29
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4cccc(OCCc5ccccc5)c4)C3)n2)cc1
InChIInChI=1S/C33H38N4O3/c1-33(2,3)27-16-14-25(15-17-27)31-35-30(40-36-31)23-37-19-8-11-26(22-37)32(38)34-28-12-7-13-29(21-28)39-20-18-24-9-5-4-6-10-24/h4-7,9-10,12-17,21,26H,8,11,18-20,22-23H2,1-3H3,(H,34,38)
InChIKeyNHXFYJBSONWYKW-UHFFFAOYSA-N
XLogP6.51
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide
CID 43931121
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43931975
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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide
CID 38150009
N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931832
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide
CID 38158701
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide
CID 43930487
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-dichlorophenyl)piperidine-3-carboxamide
CID 43932116
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 43931961
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 43932819
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-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide (CID 43932338) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)Nc4cccc(OCCc5ccccc5)c4)C3)n2)cc1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide?
The InChIKey is NHXFYJBSONWYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-33(2,3)27-16-14-25(15-17-27)31-35-30(40-36-31)23-37-19-8-11-26(22-37)32(38)34-28-12-7-13-29(21-28)39-20-18-24-9-5-4-6-10-24/h4-7,9-10,12-17,21,26H,8,11,18-20,22-23H2,1-3H3,(H,34,38).
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide has a molecular weight of 538.69 g/mol, XLogP of 6.51, 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-(2-phenylethoxy)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).