tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

C15H22F3N5O2S — CID 111815244

IUPACtert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C15H22F3N5O2S/c1-14(2,3)25-13(24)23-6-4-22(5-7-23)12(19)20-8-11-21-10(9-26-11)15(16,17)18/h9H,4-8H2,1-3H3,(H2,19,20)
InChIKeyDFHIXFXQPKPCAK-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111815244) has the molecular formula C15H22F3N5O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111815244
Molecular FormulaC15H22F3N5O2S
Molecular Weight393.44 g/mol
Exact Mass393.14
IUPAC Nametert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C15H22F3N5O2S/c1-14(2,3)25-13(24)23-6-4-22(5-7-23)12(19)20-8-11-21-10(9-26-11)15(16,17)18/h9H,4-8H2,1-3H3,(H2,19,20)
InChIKeyDFHIXFXQPKPCAK-UHFFFAOYSA-N
XLogP2.53
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111815244) is tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2nc(C(F)(F)F)cs2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is DFHIXFXQPKPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O2S/c1-14(2,3)25-13(24)23-6-4-22(5-7-23)12(19)20-8-11-21-10(9-26-11)15(16,17)18/h9H,4-8H2,1-3H3,(H2,19,20).
What are the key properties of tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111815244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).