[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid

C27H28N2O5S — CID 17366305

IUPAC[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
SMILESCSc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H26N2OS.C2H2O4/c1-29-24-13-7-20(8-14-24)19-26-15-17-27(18-16-26)25(28)23-11-9-22(10-12-23)21-5-3-2-4-6-21;3-1(4)2(5)6/h2-14H,15-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyRLYJMMQVAYPAFQ-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.19
Rot. Bonds5

About [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid

[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid (PubChem CID 17366305) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
PubChem CID17366305
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
SMILESCSc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H26N2OS.C2H2O4/c1-29-24-13-7-20(8-14-24)19-26-15-17-27(18-16-26)25(28)23-11-9-22(10-12-23)21-5-3-2-4-6-21;3-1(4)2(5)6/h2-14H,15-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyRLYJMMQVAYPAFQ-UHFFFAOYSA-N
XLogP4.19
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110802741
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid?
The IUPAC name of [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid (CID 17366305) is [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid is CSc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid?
The InChIKey is RLYJMMQVAYPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS.C2H2O4/c1-29-24-13-7-20(8-14-24)19-26-15-17-27(18-16-26)25(28)23-11-9-22(10-12-23)21-5-3-2-4-6-21;3-1(4)2(5)6/h2-14H,15-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid?
[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid has a molecular weight of 492.60 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid is sourced from PubChem (CID 17366305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).