N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid

C25H34N2O5S — CID 2903514

IUPACN-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2OS.C2H2O4/c1-3-4-13-25(17-20-8-6-5-7-9-20)23(26)21-10-14-24(15-11-21)18-22-19(2)12-16-27-22;3-1(4)2(5)6/h5-9,12,16,21H,3-4,10-11,13-15,17-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUNUZRIKWOHREGF-UHFFFAOYSA-N
MW474.62 g/mol
LogP4.25
Rot. Bonds8

About N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid

N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid (PubChem CID 2903514) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid
PubChem CID2903514
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC NameN-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2OS.C2H2O4/c1-3-4-13-25(17-20-8-6-5-7-9-20)23(26)21-10-14-24(15-11-21)18-22-19(2)12-16-27-22;3-1(4)2(5)6/h5-9,12,16,21H,3-4,10-11,13-15,17-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUNUZRIKWOHREGF-UHFFFAOYSA-N
XLogP4.25
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.25
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 N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid?
The IUPAC name of N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid (CID 2903514) is N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid?
The canonical SMILES for N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid is CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid?
The InChIKey is UNUZRIKWOHREGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2OS.C2H2O4/c1-3-4-13-25(17-20-8-6-5-7-9-20)23(26)21-10-14-24(15-11-21)18-22-19(2)12-16-27-22;3-1(4)2(5)6/h5-9,12,16,21H,3-4,10-11,13-15,17-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid?
N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid has a molecular weight of 474.62 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 2903514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).