2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide

C16H22N4OS — CID 46269571

IUPAC2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide
SMILESC=CCc1c(C)nn(-c2nc(CC(=O)NCCC)cs2)c1C
InChIInChI=1S/C16H22N4OS/c1-5-7-14-11(3)19-20(12(14)4)16-18-13(10-22-16)9-15(21)17-8-6-2/h5,10H,1,6-9H2,2-4H3,(H,17,21)
InChIKeyQCUCXIZBRPXHPQ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.74
Rot. Bonds7

About 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide

2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide (PubChem CID 46269571) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide
PubChem CID46269571
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide
SMILESC=CCc1c(C)nn(-c2nc(CC(=O)NCCC)cs2)c1C
InChIInChI=1S/C16H22N4OS/c1-5-7-14-11(3)19-20(12(14)4)16-18-13(10-22-16)9-15(21)17-8-6-2/h5,10H,1,6-9H2,2-4H3,(H,17,21)
InChIKeyQCUCXIZBRPXHPQ-UHFFFAOYSA-N
XLogP2.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24581304
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 46968831
N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 50974363
2-[1-(4,5-Dimethyl-1,3-thiazol-2-YL)-3,5-dimethyl-1H-pyrazol-4-YL]-1-(pyrrolidin-1-YL)ethan-1-one
CID 53003389
N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 70779660
N-(4-(2-amino-2-oxoethyl)thiazol-2-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
CID 49720286
2-[3,5-Dimethyl-1-(4-methyl-1,3-thiazol-2-YL)-1H-pyrazol-4-YL]-1-(pyrrolidin-1-YL)ethan-1-one
CID 53003388
N-(2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazol-4-yl)ethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 71802058
N-(2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazol-4-yl)ethyl)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide
CID 71802064
ethyl 4-((2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazol-4-yl)ethyl)amino)-4-oxobutanoate
CID 71802072
N-(2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazol-4-yl)ethyl)-2-(N-methylmethylsulfonamido)acetamide
CID 71802113
N-{2-[2-(3,5-dimethyl-1-pyrazolyl)-1,3-thiazol-4-yl]ethyl}-(S)-3-cyclohexene-1-carboxamide
CID 97041231

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide?
The IUPAC name of 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide (CID 46269571) is 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide.
What is the SMILES notation for 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide?
The canonical SMILES for 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide is C=CCc1c(C)nn(-c2nc(CC(=O)NCCC)cs2)c1C.
What is the InChIKey of 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide?
The InChIKey is QCUCXIZBRPXHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-5-7-14-11(3)19-20(12(14)4)16-18-13(10-22-16)9-15(21)17-8-6-2/h5,10H,1,6-9H2,2-4H3,(H,17,21).
What are the key properties of 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide?
2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide has a molecular weight of 318.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-propylacetamide is sourced from PubChem (CID 46269571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).