1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

C26H35N3O4S — CID 90483967

IUPAC1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H33N3S.C2H2O4/c1-28-24-9-7-22(8-10-24)20-26-15-17-27(18-16-26)23-11-13-25(14-12-23)19-21-5-3-2-4-6-21;3-1(4)2(5)6/h2-10,23H,11-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyZHKNCXWLSUCHGS-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.35
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (PubChem CID 90483967) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
PubChem CID90483967
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H33N3S.C2H2O4/c1-28-24-9-7-22(8-10-24)20-26-15-17-27(18-16-26)23-11-13-25(14-12-23)19-21-5-3-2-4-6-21;3-1(4)2(5)6/h2-10,23H,11-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyZHKNCXWLSUCHGS-UHFFFAOYSA-N
XLogP3.35
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.35
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-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
4-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]morpholine;oxalic acid
CID 17369370
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
CID 2913366
1-[(4-fluorophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 90483762

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (CID 90483967) is 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is CSc1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is ZHKNCXWLSUCHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3S.C2H2O4/c1-28-24-9-7-22(8-10-24)20-26-15-17-27(18-16-26)23-11-13-25(14-12-23)19-21-5-3-2-4-6-21;3-1(4)2(5)6/h2-10,23H,11-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 485.65 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 90483967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).