1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid

C28H32N2O5S — CID 122619789

IUPAC1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid
SMILESCSc1ccc(C(=NOCCCN2CCCCC2)c2cccc3ccccc23)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2OS.C2H2O4/c1-30-23-15-13-22(14-16-23)26(25-12-7-10-21-9-3-4-11-24(21)25)27-29-20-8-19-28-17-5-2-6-18-28;3-1(4)2(5)6/h3-4,7,9-16H,2,5-6,8,17-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyLCRGYGAJLSMQLY-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.36
Rot. Bonds8

About 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid

1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid (PubChem CID 122619789) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid
PubChem CID122619789
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid
SMILESCSc1ccc(C(=NOCCCN2CCCCC2)c2cccc3ccccc23)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2OS.C2H2O4/c1-30-23-15-13-22(14-16-23)26(25-12-7-10-21-9-3-4-11-24(21)25)27-29-20-8-19-28-17-5-2-6-18-28;3-1(4)2(5)6/h3-4,7,9-16H,2,5-6,8,17-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyLCRGYGAJLSMQLY-UHFFFAOYSA-N
XLogP5.36
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid
CID 118721583
(Z)-N-(3-chloropropoxy)-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine
CID 140746860
N-[2-[(Z)-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethyl]-N-propan-2-ylpropan-2-amine
CID 144799005
1-naphthalen-1-yl-6-piperidin-1-ylhexan-1-one
CID 54160942
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
(E,E)-1-phenyl-N-(3-piperidin-1-ylpropoxy)hex-1-en-3-imine
CID 18993354
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54034569
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine
CID 25107721
1-(4-fluorophenyl)-5-phenyl-N-(3-piperidin-1-ylpropoxy)pentan-1-imine
CID 173415993
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid?
The IUPAC name of 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid (CID 122619789) is 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid is CSc1ccc(C(=NOCCCN2CCCCC2)c2cccc3ccccc23)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid?
The InChIKey is LCRGYGAJLSMQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2OS.C2H2O4/c1-30-23-15-13-22(14-16-23)26(25-12-7-10-21-9-3-4-11-24(21)25)27-29-20-8-19-28-17-5-2-6-18-28;3-1(4)2(5)6/h3-4,7,9-16H,2,5-6,8,17-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid?
1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid has a molecular weight of 508.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-1-naphthalen-1-yl-N-(3-piperidin-1-ylpropoxy)methanimine;oxalic acid is sourced from PubChem (CID 122619789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).