[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone

C28H32N2O5S — CID 25100924

IUPAC[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cn3)CC2)cc1
InChIInChI=1S/C28H32N2O5S/c1-20(2)35-25-9-4-23(5-10-25)28(31)30-16-14-21(15-17-30)19-34-27-13-8-24(18-29-27)22-6-11-26(12-7-22)36(3,32)33/h4-13,18,20-21H,14-17,19H2,1-3H3
InChIKeyLYSWEBIRJWIXBI-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.87
Rot. Bonds8

About [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone

[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 25100924) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID25100924
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cn3)CC2)cc1
InChIInChI=1S/C28H32N2O5S/c1-20(2)35-25-9-4-23(5-10-25)28(31)30-16-14-21(15-17-30)19-34-27-13-8-24(18-29-27)22-6-11-26(12-7-22)36(3,32)33/h4-13,18,20-21H,14-17,19H2,1-3H3
InChIKeyLYSWEBIRJWIXBI-UHFFFAOYSA-N
XLogP4.87
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 25100625
propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 24993713
3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one
CID 25100156
[4-(aminomethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone;hydrochloride
CID 119423969
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 72699662
N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
CID 86663677
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 146229160
[6-(cyclopropylmethoxy)-3-pyridinyl]-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 75375282
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide
CID 87100228
(4-hydroxypiperidin-1-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 110890106
4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 91186698

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone (CID 25100924) is [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cn3)CC2)cc1.
What is the InChIKey of [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is LYSWEBIRJWIXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-20(2)35-25-9-4-23(5-10-25)28(31)30-16-14-21(15-17-30)19-34-27-13-8-24(18-29-27)22-6-11-26(12-7-22)36(3,32)33/h4-13,18,20-21H,14-17,19H2,1-3H3.
What are the key properties of [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 508.64 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 25100924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).