4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid

C20H23N3O2S — CID 159587987

IUPAC4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid
SMILESCc1cc(C)nc(CC(=S)N2CCN(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C20H23N3O2S/c1-14-11-15(2)21-17(12-14)13-19(26)23-9-7-22(8-10-23)18-5-3-16(4-6-18)20(24)25/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25)
InChIKeyMJWGJCBVNCMQBY-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.09
Rot. Bonds4

About 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid

4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid (PubChem CID 159587987) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid
PubChem CID159587987
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid
SMILESCc1cc(C)nc(CC(=S)N2CCN(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C20H23N3O2S/c1-14-11-15(2)21-17(12-14)13-19(26)23-9-7-22(8-10-23)18-5-3-16(4-6-18)20(24)25/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25)
InChIKeyMJWGJCBVNCMQBY-UHFFFAOYSA-N
XLogP3.09
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide
CID 162226990
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione
CID 149293097
2-(4,6-dimethyl-2-pyridinyl)acetic acid
CID 23339817
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
N-(4,6-dimethyl-2-pyridinyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 86793401
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332552
1-(4,6-dimethyl-2-pyridinyl)-4-phenylpiperazine
CID 141329163
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid (CID 159587987) is 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid is Cc1cc(C)nc(CC(=S)N2CCN(c3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid?
The InChIKey is MJWGJCBVNCMQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-11-15(2)21-17(12-14)13-19(26)23-9-7-22(8-10-23)18-5-3-16(4-6-18)20(24)25/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid?
4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid has a molecular weight of 369.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 159587987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).