tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C18H22FN3O2S — CID 68777432

IUPACtert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cccc(F)c3)cs2)CC1
InChIInChI=1S/C18H22FN3O2S/c1-18(2,3)24-17(23)22-9-7-21(8-10-22)16-20-15(12-25-16)13-5-4-6-14(19)11-13/h4-6,11-12H,7-10H2,1-3H3
InChIKeyJCUAFYANPDJNSG-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.01
Rot. Bonds2

About tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 68777432) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID68777432
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Nametert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cccc(F)c3)cs2)CC1
InChIInChI=1S/C18H22FN3O2S/c1-18(2,3)24-17(23)22-9-7-21(8-10-22)16-20-15(12-25-16)13-5-4-6-14(19)11-13/h4-6,11-12H,7-10H2,1-3H3
InChIKeyJCUAFYANPDJNSG-UHFFFAOYSA-N
XLogP4.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-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 tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 68777432) is tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3cccc(F)c3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is JCUAFYANPDJNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-18(2,3)24-17(23)22-9-7-21(8-10-22)16-20-15(12-25-16)13-5-4-6-14(19)11-13/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68777432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).