1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide

C27H29ClN6O2 — CID 43934018

IUPAC1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCc1nccn1Cc1ccc(CNC(=O)C2CCCN(Cc3nc(-c4ccccc4Cl)no3)C2)cc1
InChIInChI=1S/C27H29ClN6O2/c1-19-29-12-14-34(19)16-21-10-8-20(9-11-21)15-30-27(35)22-5-4-13-33(17-22)18-25-31-26(32-36-25)23-6-2-3-7-24(23)28/h2-3,6-12,14,22H,4-5,13,15-18H2,1H3,(H,30,35)
InChIKeyYFBGNBGYELJWBY-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.47
Rot. Bonds8

About 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 43934018) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID43934018
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCc1nccn1Cc1ccc(CNC(=O)C2CCCN(Cc3nc(-c4ccccc4Cl)no3)C2)cc1
InChIInChI=1S/C27H29ClN6O2/c1-19-29-12-14-34(19)16-21-10-8-20(9-11-21)15-30-27(35)22-5-4-13-33(17-22)18-25-31-26(32-36-25)23-6-2-3-7-24(23)28/h2-3,6-12,14,22H,4-5,13,15-18H2,1H3,(H,30,35)
InChIKeyYFBGNBGYELJWBY-UHFFFAOYSA-N
XLogP4.47
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43933934
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934025
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38154883
N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43917353
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43933510
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43933632
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentylpiperidine-3-carboxamide
CID 43933796
N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43917335
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43934860
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 43933871
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43928583
1-[(2,6-dichlorophenyl)methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43917470

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide (CID 43934018) is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide is Cc1nccn1Cc1ccc(CNC(=O)C2CCCN(Cc3nc(-c4ccccc4Cl)no3)C2)cc1.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is YFBGNBGYELJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-19-29-12-14-34(19)16-21-10-8-20(9-11-21)15-30-27(35)22-5-4-13-33(17-22)18-25-31-26(32-36-25)23-6-2-3-7-24(23)28/h2-3,6-12,14,22H,4-5,13,15-18H2,1H3,(H,30,35).
What are the key properties of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).