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

C15H23F3IN5O2S — CID 111815243

IUPACtert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2nc(C(F)(F)F)cs2)CC1.I
InChIInChI=1S/C15H22F3N5O2S.HI/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);1H
InChIKeyFHJFEGSNVLQWBM-UHFFFAOYSA-N
MW521.35 g/mol
LogP3.15
Rot. Bonds2

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

tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111815243) has the molecular formula C15H23F3IN5O2S and a molecular weight of 521.35 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111815243
Molecular FormulaC15H23F3IN5O2S
Molecular Weight521.35 g/mol
Exact Mass521.06
IUPAC Nametert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2nc(C(F)(F)F)cs2)CC1.I
InChIInChI=1S/C15H22F3N5O2S.HI/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);1H
InChIKeyFHJFEGSNVLQWBM-UHFFFAOYSA-N
XLogP3.15
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 53.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 171701266
tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111616786
tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111085186
tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111817389
tert-butyl 4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617919
tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111041335
tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111078932
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542

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;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111815243) is tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2nc(C(F)(F)F)cs2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is FHJFEGSNVLQWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O2S.HI/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);1H.
What are the key properties of tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 521.35 g/mol, XLogP of 3.15, 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;hydroiodide is sourced from PubChem (CID 111815243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).