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

C25H28N2O4S — CID 17367043

IUPAC1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H26N2S.C2H2O4/c1-26-22-11-9-19(10-12-22)17-24-13-15-25(16-14-24)18-21-7-4-6-20-5-2-3-8-23(20)21;3-1(4)2(5)6/h2-12H,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyKYZZNFQFLJGFKF-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.04
Rot. Bonds5

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

1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid (PubChem CID 17367043) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
PubChem CID17367043
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H26N2S.C2H2O4/c1-26-22-11-9-19(10-12-22)17-24-13-15-25(16-14-24)18-21-7-4-6-20-5-2-3-8-23(20)21;3-1(4)2(5)6/h2-12H,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyKYZZNFQFLJGFKF-UHFFFAOYSA-N
XLogP4.04
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid (CID 17367043) is 1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid is CSc1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid?
The InChIKey is KYZZNFQFLJGFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2S.C2H2O4/c1-26-22-11-9-19(10-12-22)17-24-13-15-25(16-14-24)18-21-7-4-6-20-5-2-3-8-23(20)21;3-1(4)2(5)6/h2-12H,13-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid?
1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid has a molecular weight of 452.58 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 17367043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).