2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid

C16H20N4O3S — CID 136556527

IUPAC2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)N1CCC(c2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C16H20N4O3S/c1-3-20-12(8-10(2)18-20)15(21)19-6-4-11(5-7-19)14-17-9-13(24-14)16(22)23/h8-9,11H,3-7H2,1-2H3,(H,22,23)
InChIKeySPHVUXADWGNJIK-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.39
Rot. Bonds4

About 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid

2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 136556527) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID136556527
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)N1CCC(c2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C16H20N4O3S/c1-3-20-12(8-10(2)18-20)15(21)19-6-4-11(5-7-19)14-17-9-13(24-14)16(22)23/h8-9,11H,3-7H2,1-2H3,(H,22,23)
InChIKeySPHVUXADWGNJIK-UHFFFAOYSA-N
XLogP2.39
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid (CID 136556527) is 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid is CCn1nc(C)cc1C(=O)N1CCC(c2ncc(C(=O)O)s2)CC1.
What is the InChIKey of 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SPHVUXADWGNJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-20-12(8-10(2)18-20)15(21)19-6-4-11(5-7-19)14-17-9-13(24-14)16(22)23/h8-9,11H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid?
2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 348.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 136556527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).