2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid

C16H16N4O3S2 — CID 120696800

IUPAC2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)Cc2csc(-c3cccs3)n2)cn1
InChIInChI=1S/C16H16N4O3S2/c1-16(2,15(22)23)20-8-11(7-17-20)18-13(21)6-10-9-25-14(19-10)12-4-3-5-24-12/h3-5,7-9H,6H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyARNUSHJCXISCLX-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.07
Rot. Bonds6

About 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696800) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120696800
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)Cc2csc(-c3cccs3)n2)cn1
InChIInChI=1S/C16H16N4O3S2/c1-16(2,15(22)23)20-8-11(7-17-20)18-13(21)6-10-9-25-14(19-10)12-4-3-5-24-12/h3-5,7-9H,6H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyARNUSHJCXISCLX-UHFFFAOYSA-N
XLogP3.07
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120697209
N-(3,5-dimethoxyphenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 9441109
N-(6-methoxy-3-pyridinyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 18197968
2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid
CID 120697578
methyl 2-chloro-5-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 38237310
2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid
CID 120696381
2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 43170823
N-(1,3,4-thiadiazol-2-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 29370112
N-(3-chloro-4-cyanophenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 26659353
N-cyclopropyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 27537384
N-(5-chloro-2-fluorophenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 17450324
N-(3-sulfamoylphenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 34751638

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid (CID 120696800) is 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)Cc2csc(-c3cccs3)n2)cn1.
What is the InChIKey of 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is ARNUSHJCXISCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-16(2,15(22)23)20-8-11(7-17-20)18-13(21)6-10-9-25-14(19-10)12-4-3-5-24-12/h3-5,7-9H,6H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 376.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).