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

C23H30N2O5S — CID 2903459

IUPACN-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2OS.C2H2O4/c1-3-23(15-18-7-5-4-6-8-18)21(24)19-9-12-22(13-10-19)16-20-17(2)11-14-25-20;3-1(4)2(5)6/h4-8,11,14,19H,3,9-10,12-13,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBJGIMIFPSOBRGA-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.47
Rot. Bonds6

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

N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid (PubChem CID 2903459) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid
PubChem CID2903459
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2OS.C2H2O4/c1-3-23(15-18-7-5-4-6-8-18)21(24)19-9-12-22(13-10-19)16-20-17(2)11-14-25-20;3-1(4)2(5)6/h4-8,11,14,19H,3,9-10,12-13,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBJGIMIFPSOBRGA-UHFFFAOYSA-N
XLogP3.47
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.47
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-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid?
The IUPAC name of N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid (CID 2903459) is N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid?
The canonical SMILES for N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid is CCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid?
The InChIKey is BJGIMIFPSOBRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS.C2H2O4/c1-3-23(15-18-7-5-4-6-8-18)21(24)19-9-12-22(13-10-19)16-20-17(2)11-14-25-20;3-1(4)2(5)6/h4-8,11,14,19H,3,9-10,12-13,15-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid?
N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid has a molecular weight of 446.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 2903459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).