N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid

C26H28FN3O5S — CID 23083205

IUPACN-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid
SMILESCC(=O)N(c1cccc(F)c1)C1(c2nc(C)cs2)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H26FN3OS.C2H2O4/c1-18-17-30-23(26-18)24(28(19(2)29)22-10-6-9-21(25)15-22)11-13-27(14-12-24)16-20-7-4-3-5-8-20;3-1(4)2(5)6/h3-10,15,17H,11-14,16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIANJPROQEAOJJT-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.29
Rot. Bonds5

About N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid

N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid (PubChem CID 23083205) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid.

Molecular Properties

Compound NameN-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid
PubChem CID23083205
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC NameN-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid
SMILESCC(=O)N(c1cccc(F)c1)C1(c2nc(C)cs2)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H26FN3OS.C2H2O4/c1-18-17-30-23(26-18)24(28(19(2)29)22-10-6-9-21(25)15-22)11-13-27(14-12-24)16-20-7-4-3-5-8-20;3-1(4)2(5)6/h3-10,15,17H,11-14,16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIANJPROQEAOJJT-UHFFFAOYSA-N
XLogP4.29
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid?
The IUPAC name of N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid (CID 23083205) is N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid.
What is the SMILES notation for N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid?
The canonical SMILES for N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid is CC(=O)N(c1cccc(F)c1)C1(c2nc(C)cs2)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid?
The InChIKey is IANJPROQEAOJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3OS.C2H2O4/c1-18-17-30-23(26-18)24(28(19(2)29)22-10-6-9-21(25)15-22)11-13-27(14-12-24)16-20-7-4-3-5-8-20;3-1(4)2(5)6/h3-10,15,17H,11-14,16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid?
N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid has a molecular weight of 513.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(3-fluorophenyl)acetamide;oxalic acid is sourced from PubChem (CID 23083205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).