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

C28H26Cl2N4O2S — CID 43927930

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1SCc1ccc(Cl)cc1)C1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1
InChIInChI=1S/C28H26Cl2N4O2S/c29-21-11-9-19(10-12-21)18-37-25-8-4-3-7-24(25)31-28(35)20-13-15-34(16-14-20)17-26-32-27(33-36-26)22-5-1-2-6-23(22)30/h1-12,20H,13-18H2,(H,31,35)
InChIKeyCWRRYFWQTUHTFU-UHFFFAOYSA-N
MW553.52 g/mol
LogP7.19
Rot. Bonds8

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

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 43927930) has the molecular formula C28H26Cl2N4O2S and a molecular weight of 553.52 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
PubChem CID43927930
Molecular FormulaC28H26Cl2N4O2S
Molecular Weight553.52 g/mol
Exact Mass552.12
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1SCc1ccc(Cl)cc1)C1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1
InChIInChI=1S/C28H26Cl2N4O2S/c29-21-11-9-19(10-12-21)18-37-25-8-4-3-7-24(25)31-28(35)20-13-15-34(16-14-20)17-26-32-27(33-36-26)22-5-1-2-6-23(22)30/h1-12,20H,13-18H2,(H,31,35)
InChIKeyCWRRYFWQTUHTFU-UHFFFAOYSA-N
XLogP7.19
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 57.19
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-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 43928297
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930586
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 38153459
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43928278
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38157005
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38154883
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 43928237
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(propylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 38153957
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 43928321
N-(4-chlorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928217
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 38157257
N-(3-benzylsulfanylpropyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38154600

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 43927930) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is O=C(Nc1ccccc1SCc1ccc(Cl)cc1)C1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The InChIKey is CWRRYFWQTUHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2S/c29-21-11-9-19(10-12-21)18-37-25-8-4-3-7-24(25)31-28(35)20-13-15-34(16-14-20)17-26-32-27(33-36-26)22-5-1-2-6-23(22)30/h1-12,20H,13-18H2,(H,31,35).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 553.52 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).