tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate

C21H27FN4O3S — CID 20829980

IUPACtert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ncc(-c2cccc(F)c2)s1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27FN4O3S/c1-21(2,3)29-20(28)26-10-8-16(9-11-26)25(4)19(27)24-18-23-13-17(30-18)14-6-5-7-15(22)12-14/h5-7,12-13,16H,8-11H2,1-4H3,(H,23,24,27)
InChIKeyZOJLTEIQOOEZCM-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate (PubChem CID 20829980) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate
PubChem CID20829980
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Nametert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ncc(-c2cccc(F)c2)s1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27FN4O3S/c1-21(2,3)29-20(28)26-10-8-16(9-11-26)25(4)19(27)24-18-23-13-17(30-18)14-6-5-7-15(22)12-14/h5-7,12-13,16H,8-11H2,1-4H3,(H,23,24,27)
InChIKeyZOJLTEIQOOEZCM-UHFFFAOYSA-N
XLogP4.81
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate (CID 20829980) is tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate is CN(C(=O)Nc1ncc(-c2cccc(F)c2)s1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate?
The InChIKey is ZOJLTEIQOOEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-21(2,3)29-20(28)26-10-8-16(9-11-26)25(4)19(27)24-18-23-13-17(30-18)14-6-5-7-15(22)12-14/h5-7,12-13,16H,8-11H2,1-4H3,(H,23,24,27).
What are the key properties of tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 20829980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).