[2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone

C18H21N3OS — CID 126518368

IUPAC[2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCC1CN(c2ccc(S)cc2)CC(C)N1C(=O)c1ccncc1
InChIInChI=1S/C18H21N3OS/c1-13-11-20(16-3-5-17(23)6-4-16)12-14(2)21(13)18(22)15-7-9-19-10-8-15/h3-10,13-14,23H,11-12H2,1-2H3
InChIKeyXDSRXTABKSCEOA-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.11
Rot. Bonds2

About [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone

[2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 126518368) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID126518368
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCC1CN(c2ccc(S)cc2)CC(C)N1C(=O)c1ccncc1
InChIInChI=1S/C18H21N3OS/c1-13-11-20(16-3-5-17(23)6-4-16)12-14(2)21(13)18(22)15-7-9-19-10-8-15/h3-10,13-14,23H,11-12H2,1-2H3
InChIKeyXDSRXTABKSCEOA-UHFFFAOYSA-N
XLogP3.11
TPSA36.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone (CID 126518368) is [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone is CC1CN(c2ccc(S)cc2)CC(C)N1C(=O)c1ccncc1.
What is the InChIKey of [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is XDSRXTABKSCEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13-11-20(16-3-5-17(23)6-4-16)12-14(2)21(13)18(22)15-7-9-19-10-8-15/h3-10,13-14,23H,11-12H2,1-2H3.
What are the key properties of [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone?
[2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 327.45 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 126518368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).