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

C15H22F6IN5S — CID 109376070

IUPACN'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H21F6N5S.HI/c1-10(14(16,17)18)25-5-7-26(8-6-25)13(22-2)23-4-3-12-24-11(9-27-12)15(19,20)21;/h9-10H,3-8H2,1-2H3,(H,22,23);1H
InChIKeyIOEAOTSOPIZMEQ-UHFFFAOYSA-N
MW545.34 g/mol
LogP3.47
Rot. Bonds4

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

N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376070) has the molecular formula C15H22F6IN5S and a molecular weight of 545.34 g/mol. Its IUPAC name is N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376070
Molecular FormulaC15H22F6IN5S
Molecular Weight545.34 g/mol
Exact Mass545.05
IUPAC NameN'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H21F6N5S.HI/c1-10(14(16,17)18)25-5-7-26(8-6-25)13(22-2)23-4-3-12-24-11(9-27-12)15(19,20)21;/h9-10H,3-8H2,1-2H3,(H,22,23);1H
InChIKeyIOEAOTSOPIZMEQ-UHFFFAOYSA-N
XLogP3.47
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.34
LogP ≤ 53.47
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'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376070) is N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1nc(C(F)(F)F)cs1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IOEAOTSOPIZMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F6N5S.HI/c1-10(14(16,17)18)25-5-7-26(8-6-25)13(22-2)23-4-3-12-24-11(9-27-12)15(19,20)21;/h9-10H,3-8H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 545.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).