1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide

C28H32N6O4 — CID 38151266

IUPAC1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)NCc4ccc(Cn5ccnc5)cc4)CC3)n2)cc1OC
InChIInChI=1S/C28H32N6O4/c1-36-24-8-7-23(15-25(24)37-2)27-31-26(38-32-27)18-33-12-9-22(10-13-33)28(35)30-16-20-3-5-21(6-4-20)17-34-14-11-29-19-34/h3-8,11,14-15,19,22H,9-10,12-13,16-18H2,1-2H3,(H,30,35)
InChIKeyWEFDTMXTGWPFIU-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.53
Rot. Bonds10

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

1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 38151266) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID38151266
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)NCc4ccc(Cn5ccnc5)cc4)CC3)n2)cc1OC
InChIInChI=1S/C28H32N6O4/c1-36-24-8-7-23(15-25(24)37-2)27-31-26(38-32-27)18-33-12-9-22(10-13-33)28(35)30-16-20-3-5-21(6-4-20)17-34-14-11-29-19-34/h3-8,11,14-15,19,22H,9-10,12-13,16-18H2,1-2H3,(H,30,35)
InChIKeyWEFDTMXTGWPFIU-UHFFFAOYSA-N
XLogP3.53
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927781
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38151262
N-(3,4-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922837
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 38150715
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26772872
N-[3-(diethylamino)propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922847
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(dimethylamino)propyl]piperidine-4-carboxamide
CID 38150611
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(dipropylamino)ethyl]piperidine-4-carboxamide
CID 20922868
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 38142690
N-[3-(azepan-1-yl)propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922951
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43931365
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143303

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (CID 38151266) is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is COc1ccc(-c2noc(CN3CCC(C(=O)NCc4ccc(Cn5ccnc5)cc4)CC3)n2)cc1OC.
What is the InChIKey of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is WEFDTMXTGWPFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-36-24-8-7-23(15-25(24)37-2)27-31-26(38-32-27)18-33-12-9-22(10-13-33)28(35)30-16-20-3-5-21(6-4-20)17-34-14-11-29-19-34/h3-8,11,14-15,19,22H,9-10,12-13,16-18H2,1-2H3,(H,30,35).
What are the key properties of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38151266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).