(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide

C17H22N4O4S — CID 95119180

IUPAC(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1cccc(-c2noc(CNC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)n2)c1
InChIInChI=1S/C17H22N4O4S/c1-12-5-3-6-13(9-12)16-19-15(25-20-16)10-18-17(22)14-7-4-8-21(11-14)26(2,23)24/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyVLCMCDDAUZMGGR-AWEZNQCLSA-N
MW378.45 g/mol
LogP1.33
Rot. Bonds5

About (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 95119180) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID95119180
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1cccc(-c2noc(CNC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)n2)c1
InChIInChI=1S/C17H22N4O4S/c1-12-5-3-6-13(9-12)16-19-15(25-20-16)10-18-17(22)14-7-4-8-21(11-14)26(2,23)24/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyVLCMCDDAUZMGGR-AWEZNQCLSA-N
XLogP1.33
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30153369
1-(4-methylphenyl)sulfonyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43889559
1-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 50945072
1-(benzenesulfonyl)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 133167913
N-[(2-methylphenyl)methyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929942
(3S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 100672067
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 132664328
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 132669499
N-[2-(dimethylamino)ethyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930134
1-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 132667271
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43930241
N-(4-acetamidophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930027

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 95119180) is (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide is Cc1cccc(-c2noc(CNC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)n2)c1.
What is the InChIKey of (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is VLCMCDDAUZMGGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-12-5-3-6-13(9-12)16-19-15(25-20-16)10-18-17(22)14-7-4-8-21(11-14)26(2,23)24/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,18,22)/t14-/m0/s1.
What are the key properties of (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95119180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).