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

C28H33Cl2N5O2 — CID 43934860

IUPAC1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCC2)cc1)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1
InChIInChI=1S/C28H33Cl2N5O2/c29-23-10-11-24(25(30)15-23)27-32-26(37-33-27)19-35-14-4-5-22(18-35)28(36)31-16-20-6-8-21(9-7-20)17-34-12-2-1-3-13-34/h6-11,15,22H,1-5,12-14,16-19H2,(H,31,36)
InChIKeyKXIRLMHREVQNTN-UHFFFAOYSA-N
MW542.51 g/mol
LogP5.56
Rot. Bonds8

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

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 43934860) has the molecular formula C28H33Cl2N5O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID43934860
Molecular FormulaC28H33Cl2N5O2
Molecular Weight542.51 g/mol
Exact Mass541.20
IUPAC Name1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCC2)cc1)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1
InChIInChI=1S/C28H33Cl2N5O2/c29-23-10-11-24(25(30)15-23)27-32-26(37-33-27)19-35-14-4-5-22(18-35)28(36)31-16-20-6-8-21(9-7-20)17-34-12-2-1-3-13-34/h6-11,15,22H,1-5,12-14,16-19H2,(H,31,36)
InChIKeyKXIRLMHREVQNTN-UHFFFAOYSA-N
XLogP5.56
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43934870
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43934718
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934025
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934821
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 43928557
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933169
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-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934663
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43934579
N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928340
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43933934
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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 43934860) is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1.
What is the InChIKey of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is KXIRLMHREVQNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O2/c29-23-10-11-24(25(30)15-23)27-32-26(37-33-27)19-35-14-4-5-22(18-35)28(36)31-16-20-6-8-21(9-7-20)17-34-12-2-1-3-13-34/h6-11,15,22H,1-5,12-14,16-19H2,(H,31,36).
What are the key properties of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 542.51 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).