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

C15H25F3IN5O — CID 109378699

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H24F3N5O.HI/c1-10-11(2)24-13(21-10)9-20-14(19-4)23-7-5-22(6-8-23)12(3)15(16,17)18;/h12H,5-9H2,1-4H3,(H,19,20);1H
InChIKeyURHVCHCHYMRLGQ-UHFFFAOYSA-N
MW475.30 g/mol
LogP2.55
Rot. Bonds3

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378699) has the molecular formula C15H25F3IN5O and a molecular weight of 475.30 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378699
Molecular FormulaC15H25F3IN5O
Molecular Weight475.30 g/mol
Exact Mass475.11
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H24F3N5O.HI/c1-10-11(2)24-13(21-10)9-20-14(19-4)23-7-5-22(6-8-23)12(3)15(16,17)18;/h12H,5-9H2,1-4H3,(H,19,20);1H
InChIKeyURHVCHCHYMRLGQ-UHFFFAOYSA-N
XLogP2.55
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 52.55
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378699) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is URHVCHCHYMRLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O.HI/c1-10-11(2)24-13(21-10)9-20-14(19-4)23-7-5-22(6-8-23)12(3)15(16,17)18;/h12H,5-9H2,1-4H3,(H,19,20);1H.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 475.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).