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

C28H26Cl2N4O2S — CID 43928297

IUPAC1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1
InChIInChI=1S/C28H26Cl2N4O2S/c29-21-8-11-24(25(30)16-21)27-32-26(36-33-27)17-34-14-12-20(13-15-34)28(35)31-22-9-6-19(7-10-22)18-37-23-4-2-1-3-5-23/h1-11,16,20H,12-15,17-18H2,(H,31,35)
InChIKeyBKOQSLWUBCONBO-UHFFFAOYSA-N
MW553.52 g/mol
LogP7.19
Rot. Bonds8

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

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide (PubChem CID 43928297) has the molecular formula C28H26Cl2N4O2S and a molecular weight of 553.52 g/mol. Its IUPAC name is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide
PubChem CID43928297
Molecular FormulaC28H26Cl2N4O2S
Molecular Weight553.52 g/mol
Exact Mass552.12
IUPAC Name1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1
InChIInChI=1S/C28H26Cl2N4O2S/c29-21-8-11-24(25(30)16-21)27-32-26(36-33-27)17-34-14-12-20(13-15-34)28(35)31-22-9-6-19(7-10-22)18-37-23-4-2-1-3-5-23/h1-11,16,20H,12-15,17-18H2,(H,31,35)
InChIKeyBKOQSLWUBCONBO-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-ethylphenyl)piperidine-4-carboxamide
CID 43928240
N-(4-chlorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928217
N-(4-carbamoylphenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928410
N-benzhydryl-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928399
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927930
N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928340
N-cyclopropyl-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928283
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 43928237
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43928278
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 38153714
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 38155258
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 43928321

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide (CID 43928297) is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1.
What is the InChIKey of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is BKOQSLWUBCONBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2S/c29-21-8-11-24(25(30)16-21)27-32-26(36-33-27)17-34-14-12-20(13-15-34)28(35)31-22-9-6-19(7-10-22)18-37-23-4-2-1-3-5-23/h1-11,16,20H,12-15,17-18H2,(H,31,35).
What are the key properties of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]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 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 43928297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).