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

C18H32IN5O2S — CID 111085186

IUPACtert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2csc(C(C)(C)C)n2)CC1.I
InChIInChI=1S/C18H31N5O2S.HI/c1-17(2,3)14-21-13(12-26-14)11-20-15(19)22-7-9-23(10-8-22)16(24)25-18(4,5)6;/h12H,7-11H2,1-6H3,(H2,19,20);1H
InChIKeyCSKPZAMVNQHKFG-UHFFFAOYSA-N
MW509.46 g/mol
LogP3.43
Rot. Bonds2

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

tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111085186) has the molecular formula C18H32IN5O2S and a molecular weight of 509.46 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111085186
Molecular FormulaC18H32IN5O2S
Molecular Weight509.46 g/mol
Exact Mass509.13
IUPAC Nametert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2csc(C(C)(C)C)n2)CC1.I
InChIInChI=1S/C18H31N5O2S.HI/c1-17(2,3)14-21-13(12-26-14)11-20-15(19)22-7-9-23(10-8-22)16(24)25-18(4,5)6;/h12H,7-11H2,1-6H3,(H2,19,20);1H
InChIKeyCSKPZAMVNQHKFG-UHFFFAOYSA-N
XLogP3.43
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111085186) is tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2csc(C(C)(C)C)n2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is CSKPZAMVNQHKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S.HI/c1-17(2,3)14-21-13(12-26-14)11-20-15(19)22-7-9-23(10-8-22)16(24)25-18(4,5)6;/h12H,7-11H2,1-6H3,(H2,19,20);1H.
What are the key properties of tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 509.46 g/mol, XLogP of 3.43, 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'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111085186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).