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

C32H43N5O2 — CID 38145594

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)NCc4cccc(CN5CCCCC5)c4)CC3)n2)cc1
InChIInChI=1S/C32H43N5O2/c1-32(2,3)28-12-10-26(11-13-28)30-34-29(39-35-30)23-37-18-14-27(15-19-37)31(38)33-21-24-8-7-9-25(20-24)22-36-16-5-4-6-17-36/h7-13,20,27H,4-6,14-19,21-23H2,1-3H3,(H,33,38)
InChIKeyKODHBCHTMFFLKZ-UHFFFAOYSA-N
MW529.73 g/mol
LogP5.55
Rot. Bonds8

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 38145594) has the molecular formula C32H43N5O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID38145594
Molecular FormulaC32H43N5O2
Molecular Weight529.73 g/mol
Exact Mass529.34
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)NCc4cccc(CN5CCCCC5)c4)CC3)n2)cc1
InChIInChI=1S/C32H43N5O2/c1-32(2,3)28-12-10-26(11-13-28)30-34-29(39-35-30)23-37-18-14-27(15-19-37)31(38)33-21-24-8-7-9-25(20-24)22-36-16-5-4-6-17-36/h7-13,20,27H,4-6,14-19,21-23H2,1-3H3,(H,33,38)
InChIKeyKODHBCHTMFFLKZ-UHFFFAOYSA-N
XLogP5.55
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143586
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 38143900
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143303
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115999
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43927516
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46857751
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927781
N-[(4-methylphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38114940
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43931904
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43933597
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 38154935
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (CID 38145594) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)NCc4cccc(CN5CCCCC5)c4)CC3)n2)cc1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is KODHBCHTMFFLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O2/c1-32(2,3)28-12-10-26(11-13-28)30-34-29(39-35-30)23-37-18-14-27(15-19-37)31(38)33-21-24-8-7-9-25(20-24)22-36-16-5-4-6-17-36/h7-13,20,27H,4-6,14-19,21-23H2,1-3H3,(H,33,38).
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 529.73 g/mol, XLogP of 5.55, 8 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-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38145594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).