[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone

C18H21N3OS — CID 796448

IUPAC[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCSc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c1-23-17-4-2-15(3-5-17)14-20-10-12-21(13-11-20)18(22)16-6-8-19-9-7-16/h2-9H,10-14H2,1H3
InChIKeyOKIYWMLNHNVFGG-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.76
Rot. Bonds4

About [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone

[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 796448) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID796448
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCSc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c1-23-17-4-2-15(3-5-17)14-20-10-12-21(13-11-20)18(22)16-6-8-19-9-7-16/h2-9H,10-14H2,1H3
InChIKeyOKIYWMLNHNVFGG-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 796448) is [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is CSc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is OKIYWMLNHNVFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-23-17-4-2-15(3-5-17)14-20-10-12-21(13-11-20)18(22)16-6-8-19-9-7-16/h2-9H,10-14H2,1H3.
What are the key properties of [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 327.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 796448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).