N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide

C18H28N4OS — CID 46265315

IUPACN-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide
SMILESCCCCNC(=O)Cc1csc(-n2nc(C)c(CCCC)c2C)n1
InChIInChI=1S/C18H28N4OS/c1-5-7-9-16-13(3)21-22(14(16)4)18-20-15(12-24-18)11-17(23)19-10-8-6-2/h12H,5-11H2,1-4H3,(H,19,23)
InChIKeyVXRCFTVXYYYXOY-UHFFFAOYSA-N
MW348.52 g/mol
LogP3.75
Rot. Bonds9

About N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide

N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide (PubChem CID 46265315) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide
PubChem CID46265315
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC NameN-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide
SMILESCCCCNC(=O)Cc1csc(-n2nc(C)c(CCCC)c2C)n1
InChIInChI=1S/C18H28N4OS/c1-5-7-9-16-13(3)21-22(14(16)4)18-20-15(12-24-18)11-17(23)19-10-8-6-2/h12H,5-11H2,1-4H3,(H,19,23)
InChIKeyVXRCFTVXYYYXOY-UHFFFAOYSA-N
XLogP3.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide (CID 46265315) is N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide is CCCCNC(=O)Cc1csc(-n2nc(C)c(CCCC)c2C)n1.
What is the InChIKey of N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is VXRCFTVXYYYXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-5-7-9-16-13(3)21-22(14(16)4)18-20-15(12-24-18)11-17(23)19-10-8-6-2/h12H,5-11H2,1-4H3,(H,19,23).
What are the key properties of N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide?
N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 348.52 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 46265315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).