3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one

C24H31N3O2S — CID 90617160

IUPAC3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(N2CCC(Oc3ccncc3)CC2)CC1
InChIInChI=1S/C24H31N3O2S/c28-24(12-19-30-23-4-2-1-3-5-23)27-15-8-20(9-16-27)26-17-10-22(11-18-26)29-21-6-13-25-14-7-21/h1-7,13-14,20,22H,8-12,15-19H2
InChIKeyLBWWIARTLWUBPO-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.10
Rot. Bonds7

About 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one

3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 90617160) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
PubChem CID90617160
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(N2CCC(Oc3ccncc3)CC2)CC1
InChIInChI=1S/C24H31N3O2S/c28-24(12-19-30-23-4-2-1-3-5-23)27-15-8-20(9-16-27)26-17-10-22(11-18-26)29-21-6-13-25-14-7-21/h1-7,13-14,20,22H,8-12,15-19H2
InChIKeyLBWWIARTLWUBPO-UHFFFAOYSA-N
XLogP4.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-diphenyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617358
3-(4-phenylmethoxyphenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617225
3-(2,6-dichlorophenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617235
2-(2-chlorophenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617138
2-cyclopentylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617346
1-[2-oxo-2-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 90617118
2-(4-fluorophenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617113
1,6-dimethyl-4-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]oxypyridin-2-one
CID 121156275
cyclobutyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617078
2-(4-ethoxyphenoxy)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617176
cyclopentyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617330
4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid
CID 57231998

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one (CID 90617160) is 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one is O=C(CCSc1ccccc1)N1CCC(N2CCC(Oc3ccncc3)CC2)CC1.
What is the InChIKey of 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is LBWWIARTLWUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c28-24(12-19-30-23-4-2-1-3-5-23)27-15-8-20(9-16-27)26-17-10-22(11-18-26)29-21-6-13-25-14-7-21/h1-7,13-14,20,22H,8-12,15-19H2.
What are the key properties of 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 425.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90617160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).