3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine

C16H21ClN4O3S — CID 133296011

IUPAC3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C16H21ClN4O3S/c1-25(22,23)10-9-21-7-5-14(6-8-21)18-16-19-15(20-24-16)12-3-2-4-13(17)11-12/h2-4,11,14H,5-10H2,1H3,(H,18,19,20)
InChIKeyPDJPUANBPKCCNT-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.31
Rot. Bonds6

About 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine

3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine (PubChem CID 133296011) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine
PubChem CID133296011
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C16H21ClN4O3S/c1-25(22,23)10-9-21-7-5-14(6-8-21)18-16-19-15(20-24-16)12-3-2-4-13(17)11-12/h2-4,11,14H,5-10H2,1H3,(H,18,19,20)
InChIKeyPDJPUANBPKCCNT-UHFFFAOYSA-N
XLogP2.31
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923283
3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazol-5-amine
CID 165350684
N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133321526
3-(3-methoxyphenyl)-N-[1-(2-methylprop-2-enyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine
CID 133319922
6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133296105
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylsulfonylpropanamide
CID 110632229
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111791621
3-(3-chlorophenyl)-N-[(4-methylmorpholin-2-yl)methyl]-1,2,4-oxadiazol-5-amine
CID 133281000
3-(3-chlorophenyl)-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-amine
CID 154755872
N-cyclohexyl-3-(3-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 119027837
N-[[(2R)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide
CID 33416941
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 38155425

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine (CID 133296011) is 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine is CS(=O)(=O)CCN1CCC(Nc2nc(-c3cccc(Cl)c3)no2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine?
The InChIKey is PDJPUANBPKCCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-25(22,23)10-9-21-7-5-14(6-8-21)18-16-19-15(20-24-16)12-3-2-4-13(17)11-12/h2-4,11,14H,5-10H2,1H3,(H,18,19,20).
What are the key properties of 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine?
3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine has a molecular weight of 384.89 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 133296011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).