[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone

C22H21BrN2OS — CID 22031317

IUPAC[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)C2CCN(c3ccnc4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C22H21BrN2OS/c1-27-18-5-2-15(3-6-18)22(26)16-9-12-25(13-10-16)21-8-11-24-20-7-4-17(23)14-19(20)21/h2-8,11,14,16H,9-10,12-13H2,1H3
InChIKeyWVVLEKLYFJVDOO-UHFFFAOYSA-N
MW441.39 g/mol
LogP5.82
Rot. Bonds4

About [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone

[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 22031317) has the molecular formula C22H21BrN2OS and a molecular weight of 441.39 g/mol. Its IUPAC name is [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID22031317
Molecular FormulaC22H21BrN2OS
Molecular Weight441.39 g/mol
Exact Mass440.06
IUPAC Name[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)C2CCN(c3ccnc4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C22H21BrN2OS/c1-27-18-5-2-15(3-6-18)22(26)16-9-12-25(13-10-16)21-8-11-24-20-7-4-17(23)14-19(20)21/h2-8,11,14,16H,9-10,12-13H2,1H3
InChIKeyWVVLEKLYFJVDOO-UHFFFAOYSA-N
XLogP5.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone (CID 22031317) is [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)C2CCN(c3ccnc4ccc(Br)cc34)CC2)cc1.
What is the InChIKey of [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is WVVLEKLYFJVDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2OS/c1-27-18-5-2-15(3-6-18)22(26)16-9-12-25(13-10-16)21-8-11-24-20-7-4-17(23)14-19(20)21/h2-8,11,14,16H,9-10,12-13H2,1H3.
What are the key properties of [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone?
[1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 441.39 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromoquinolin-4-yl)piperidin-4-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 22031317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).