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

C16H28F3IN6O — CID 109378162

IUPACN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1noc(C(C)(C)C)n1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H27F3N6O.HI/c1-11(16(17,18)19)24-6-8-25(9-7-24)14(20-5)21-10-12-22-13(26-23-12)15(2,3)4;/h11H,6-10H2,1-5H3,(H,20,21);1H
InChIKeyIMBURBMIZGMRMS-UHFFFAOYSA-N
MW504.34 g/mol
LogP2.63
Rot. Bonds3

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

N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378162) has the molecular formula C16H28F3IN6O and a molecular weight of 504.34 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378162
Molecular FormulaC16H28F3IN6O
Molecular Weight504.34 g/mol
Exact Mass504.13
IUPAC NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1noc(C(C)(C)C)n1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H27F3N6O.HI/c1-11(16(17,18)19)24-6-8-25(9-7-24)14(20-5)21-10-12-22-13(26-23-12)15(2,3)4;/h11H,6-10H2,1-5H3,(H,20,21);1H
InChIKeyIMBURBMIZGMRMS-UHFFFAOYSA-N
XLogP2.63
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 52.63
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 N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378162) is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1noc(C(C)(C)C)n1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IMBURBMIZGMRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N6O.HI/c1-11(16(17,18)19)24-6-8-25(9-7-24)14(20-5)21-10-12-22-13(26-23-12)15(2,3)4;/h11H,6-10H2,1-5H3,(H,20,21);1H.
What are the key properties of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 504.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).