ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

C20H21FN4O3S — CID 59001285

IUPACethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)C3CCCCC3)sc12
InChIInChI=1S/C20H21FN4O3S/c1-2-28-19(27)15-16-17(25(24-15)14-10-8-13(21)9-11-14)22-20(29-16)23-18(26)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,22,23,26)
InChIKeyNIKQSCDNWCAPMD-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.32
Rot. Bonds5

About ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (PubChem CID 59001285) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
PubChem CID59001285
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Nameethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)C3CCCCC3)sc12
InChIInChI=1S/C20H21FN4O3S/c1-2-28-19(27)15-16-17(25(24-15)14-10-8-13(21)9-11-14)22-20(29-16)23-18(26)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,22,23,26)
InChIKeyNIKQSCDNWCAPMD-UHFFFAOYSA-N
XLogP4.32
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-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 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (CID 59001285) is ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)C3CCCCC3)sc12.
What is the InChIKey of ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The InChIKey is NIKQSCDNWCAPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-2-28-19(27)15-16-17(25(24-15)14-10-8-13(21)9-11-14)22-20(29-16)23-18(26)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,22,23,26).
What are the key properties of ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclohexanecarbonylamino)-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 59001285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).