[6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C20H25N3O2S — CID 24771243

IUPAC[6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCSc1ccc(Oc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)cc1
InChIInChI=1S/C20H25N3O2S/c1-15(2)22-10-12-23(13-11-22)20(24)16-4-9-19(21-14-16)25-17-5-7-18(26-3)8-6-17/h4-9,14-15H,10-13H2,1-3H3
InChIKeyLTHROSCZBPRQEK-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.76
Rot. Bonds5

About [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 24771243) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID24771243
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name[6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCSc1ccc(Oc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)cc1
InChIInChI=1S/C20H25N3O2S/c1-15(2)22-10-12-23(13-11-22)20(24)16-4-9-19(21-14-16)25-17-5-7-18(26-3)8-6-17/h4-9,14-15H,10-13H2,1-3H3
InChIKeyLTHROSCZBPRQEK-UHFFFAOYSA-N
XLogP3.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 24771243) is [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CSc1ccc(Oc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)cc1.
What is the InChIKey of [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is LTHROSCZBPRQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15(2)22-10-12-23(13-11-22)20(24)16-4-9-19(21-14-16)25-17-5-7-18(26-3)8-6-17/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 371.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylsulfanylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 24771243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).