1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid

C20H25N3O4S — CID 126476545

IUPAC1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23N3S.C2H2O4/c1-22-18-6-4-16(5-7-18)14-20-9-11-21(12-10-20)15-17-3-2-8-19-13-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyCBDSZQCCVJLFBU-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.28
Rot. Bonds5

About 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid

1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid (PubChem CID 126476545) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
PubChem CID126476545
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23N3S.C2H2O4/c1-22-18-6-4-16(5-7-18)14-20-9-11-21(12-10-20)15-17-3-2-8-19-13-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyCBDSZQCCVJLFBU-UHFFFAOYSA-N
XLogP2.28
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 17366305
oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
CID 2912313

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid (CID 126476545) is 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid is CSc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid?
The InChIKey is CBDSZQCCVJLFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S.C2H2O4/c1-22-18-6-4-16(5-7-18)14-20-9-11-21(12-10-20)15-17-3-2-8-19-13-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid?
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid has a molecular weight of 403.50 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 126476545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).