ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

C18H20F4N4O3S — CID 58242750

IUPACethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C18H20F4N4O3S/c1-2-29-18(28)12-9-30-17(23-12)10-3-5-25(6-4-10)14(27)8-26-13(16(21)22)7-11(24-26)15(19)20/h7,9-10,15-16H,2-6,8H2,1H3
InChIKeyXGPHJTORYGSDAG-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.80
Rot. Bonds7

About ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 58242750) has the molecular formula C18H20F4N4O3S and a molecular weight of 448.44 g/mol. Its IUPAC name is ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID58242750
Molecular FormulaC18H20F4N4O3S
Molecular Weight448.44 g/mol
Exact Mass448.12
IUPAC Nameethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C18H20F4N4O3S/c1-2-29-18(28)12-9-30-17(23-12)10-3-5-25(6-4-10)14(27)8-26-13(16(21)22)7-11(24-26)15(19)20/h7,9-10,15-16H,2-6,8H2,1H3
InChIKeyXGPHJTORYGSDAG-UHFFFAOYSA-N
XLogP3.80
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (CID 58242750) is ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is XGPHJTORYGSDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O3S/c1-2-29-18(28)12-9-30-17(23-12)10-3-5-25(6-4-10)14(27)8-26-13(16(21)22)7-11(24-26)15(19)20/h7,9-10,15-16H,2-6,8H2,1H3.
What are the key properties of ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 448.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58242750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).