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

C24H28N4O4S — CID 43931271

IUPAC1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccccc4SC)C3)n2)cc1OC
InChIInChI=1S/C24H28N4O4S/c1-30-19-11-10-16(13-20(19)31-2)23-26-22(32-27-23)15-28-12-6-7-17(14-28)24(29)25-18-8-4-5-9-21(18)33-3/h4-5,8-11,13,17H,6-7,12,14-15H2,1-3H3,(H,25,29)
InChIKeyXLAQLKCHQOHRBW-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.33
Rot. Bonds8

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

1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide (PubChem CID 43931271) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
PubChem CID43931271
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccccc4SC)C3)n2)cc1OC
InChIInChI=1S/C24H28N4O4S/c1-30-19-11-10-16(13-20(19)31-2)23-26-22(32-27-23)15-28-12-6-7-17(14-28)24(29)25-18-8-4-5-9-21(18)33-3/h4-5,8-11,13,17H,6-7,12,14-15H2,1-3H3,(H,25,29)
InChIKeyXLAQLKCHQOHRBW-UHFFFAOYSA-N
XLogP4.33
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 43931688
N-(2,5-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931166
(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 26773029
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 26772913
N-(4-acetamidophenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931254
N-[2-(benzylcarbamoyl)phenyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931236
methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate
CID 43931218
N-(3,4-difluorophenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931273
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 26772854
N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931140
(3R)-N-cyclopentyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 26772896
N-(3-chloro-4-methoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 20873249

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide (CID 43931271) is 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide is COc1ccc(-c2noc(CN3CCCC(C(=O)Nc4ccccc4SC)C3)n2)cc1OC.
What is the InChIKey of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide?
The InChIKey is XLAQLKCHQOHRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-30-19-11-10-16(13-20(19)31-2)23-26-22(32-27-23)15-28-12-6-7-17(14-28)24(29)25-18-8-4-5-9-21(18)33-3/h4-5,8-11,13,17H,6-7,12,14-15H2,1-3H3,(H,25,29).
What are the key properties of 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide?
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methylsulfanylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 43931271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).