N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H25F3IN5S — CID 109378447

IUPACN-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cnc(C)s1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H24F3N5S.HI/c1-4-19-14(21-10-13-9-20-12(3)24-13)23-7-5-22(6-8-23)11(2)15(16,17)18;/h9,11H,4-8,10H2,1-3H3,(H,19,21);1H
InChIKeyNXBUJFSKKFLRNE-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.10
Rot. Bonds4

About N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378447) has the molecular formula C15H25F3IN5S and a molecular weight of 491.37 g/mol. Its IUPAC name is N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378447
Molecular FormulaC15H25F3IN5S
Molecular Weight491.37 g/mol
Exact Mass491.08
IUPAC NameN-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cnc(C)s1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H24F3N5S.HI/c1-4-19-14(21-10-13-9-20-12(3)24-13)23-7-5-22(6-8-23)11(2)15(16,17)18;/h9,11H,4-8,10H2,1-3H3,(H,19,21);1H
InChIKeyNXBUJFSKKFLRNE-UHFFFAOYSA-N
XLogP3.10
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378447) is N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cnc(C)s1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NXBUJFSKKFLRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5S.HI/c1-4-19-14(21-10-13-9-20-12(3)24-13)23-7-5-22(6-8-23)11(2)15(16,17)18;/h9,11H,4-8,10H2,1-3H3,(H,19,21);1H.
What are the key properties of N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).