3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide

C20H25N3O5S — CID 146124282

IUPAC3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide
SMILESCC1(O)CCCN(C(=O)NCc2cccnc2Oc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C20H25N3O5S/c1-20(25)9-5-11-23(14-20)19(24)22-13-15-6-4-10-21-18(15)28-16-7-3-8-17(12-16)29(2,26)27/h3-4,6-8,10,12,25H,5,9,11,13-14H2,1-2H3,(H,22,24)
InChIKeyPTSHFWHLLBIGNJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.33
Rot. Bonds5

About 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide

3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide (PubChem CID 146124282) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide
PubChem CID146124282
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide
SMILESCC1(O)CCCN(C(=O)NCc2cccnc2Oc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C20H25N3O5S/c1-20(25)9-5-11-23(14-20)19(24)22-13-15-6-4-10-21-18(15)28-16-7-3-8-17(12-16)29(2,26)27/h3-4,6-8,10,12,25H,5,9,11,13-14H2,1-2H3,(H,22,24)
InChIKeyPTSHFWHLLBIGNJ-UHFFFAOYSA-N
XLogP2.33
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide?
The IUPAC name of 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide (CID 146124282) is 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide is CC1(O)CCCN(C(=O)NCc2cccnc2Oc2cccc(S(C)(=O)=O)c2)C1.
What is the InChIKey of 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide?
The InChIKey is PTSHFWHLLBIGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-20(25)9-5-11-23(14-20)19(24)22-13-15-6-4-10-21-18(15)28-16-7-3-8-17(12-16)29(2,26)27/h3-4,6-8,10,12,25H,5,9,11,13-14H2,1-2H3,(H,22,24).
What are the key properties of 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide?
3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-N-[[2-(3-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 146124282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).