2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone

C18H21N3O3S — CID 131909461

IUPAC2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
SMILESCOc1cccc(SCC(=O)N2CCC(Oc3ncccn3)CC2)c1
InChIInChI=1S/C18H21N3O3S/c1-23-15-4-2-5-16(12-15)25-13-17(22)21-10-6-14(7-11-21)24-18-19-8-3-9-20-18/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3
InChIKeyQLTQOVBTZVZNEH-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.65
Rot. Bonds6

About 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone

2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone (PubChem CID 131909461) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
PubChem CID131909461
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
SMILESCOc1cccc(SCC(=O)N2CCC(Oc3ncccn3)CC2)c1
InChIInChI=1S/C18H21N3O3S/c1-23-15-4-2-5-16(12-15)25-13-17(22)21-10-6-14(7-11-21)24-18-19-8-3-9-20-18/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3
InChIKeyQLTQOVBTZVZNEH-UHFFFAOYSA-N
XLogP2.65
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 99699881
3-(4-methoxyphenyl)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 90558759
3,3-diphenyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 90558733
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
2-(3-methoxyphenoxy)-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 121161902
1-[(3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidin-3-yl]imidazolidin-2-one
CID 96533462
1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 131903155
2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558704
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone (CID 131909461) is 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone is COc1cccc(SCC(=O)N2CCC(Oc3ncccn3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
The InChIKey is QLTQOVBTZVZNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-23-15-4-2-5-16(12-15)25-13-17(22)21-10-6-14(7-11-21)24-18-19-8-3-9-20-18/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone has a molecular weight of 359.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone is sourced from PubChem (CID 131909461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).