[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C18H21N3OS — CID 9254824

IUPAC[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCSCc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c1-23-14-15-2-4-16(5-3-15)18(22)21-12-10-20(11-13-21)17-6-8-19-9-7-17/h2-9H,10-14H2,1H3
InChIKeyWAFCYPXRHGAUTO-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.91
Rot. Bonds4

About [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 9254824) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID9254824
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCSCc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c1-23-14-15-2-4-16(5-3-15)18(22)21-12-10-20(11-13-21)17-6-8-19-9-7-17/h2-9H,10-14H2,1H3
InChIKeyWAFCYPXRHGAUTO-UHFFFAOYSA-N
XLogP2.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-pyridin-4-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 74234746
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
[4-(4-benzoylpiperazin-1-yl)phenyl]-pyridin-4-ylmethanone
CID 146590919
1-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496775
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
furan-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 43048919
(6-amino-3-pyridinyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 68729434
1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 18111865
[4-(3-methoxy-4-pyridinyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 162632308

Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 9254824) is [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is CSCc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is WAFCYPXRHGAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-23-14-15-2-4-16(5-3-15)18(22)21-12-10-20(11-13-21)17-6-8-19-9-7-17/h2-9H,10-14H2,1H3.
What are the key properties of [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 9254824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).