2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone

C16H18N4O2S — CID 121162112

IUPAC2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone
SMILESO=C(CSc1ccncc1)N1CCC(Oc2ccncn2)CC1
InChIInChI=1S/C16H18N4O2S/c21-16(11-23-14-1-6-17-7-2-14)20-9-4-13(5-10-20)22-15-3-8-18-12-19-15/h1-3,6-8,12-13H,4-5,9-11H2
InChIKeyGZHDAYOYDAKJBZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.03
Rot. Bonds5

About 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone

2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone (PubChem CID 121162112) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone
PubChem CID121162112
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone
SMILESO=C(CSc1ccncc1)N1CCC(Oc2ccncn2)CC1
InChIInChI=1S/C16H18N4O2S/c21-16(11-23-14-1-6-17-7-2-14)20-9-4-13(5-10-20)22-15-3-8-18-12-19-15/h1-3,6-8,12-13H,4-5,9-11H2
InChIKeyGZHDAYOYDAKJBZ-UHFFFAOYSA-N
XLogP2.03
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-diphenyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one
CID 121161926
N-methyl-N-[2-oxo-2-(4-pyrimidin-4-yloxypiperidin-1-yl)ethyl]methanesulfonamide
CID 121162017
2-(4-chlorophenyl)-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 121161917
2-pyridin-3-yloxy-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 121161768
1-[4-(4-pyrimidin-4-yloxypiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 121161803
3,3-dimethyl-1-(3-pyrimidin-4-yloxypyrrolidin-1-yl)butan-1-one
CID 122160875
2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 121161897
2-(3-methoxyphenoxy)-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 121161902
oxan-4-yl-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162054
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
(4-ethoxyphenyl)-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121161847
5-(4-pyrimidin-4-yloxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 121161754

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone?
The IUPAC name of 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone (CID 121162112) is 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone is O=C(CSc1ccncc1)N1CCC(Oc2ccncn2)CC1.
What is the InChIKey of 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone?
The InChIKey is GZHDAYOYDAKJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-16(11-23-14-1-6-17-7-2-14)20-9-4-13(5-10-20)22-15-3-8-18-12-19-15/h1-3,6-8,12-13H,4-5,9-11H2.
What are the key properties of 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone?
2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone has a molecular weight of 330.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone is sourced from PubChem (CID 121162112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).