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

C16H27F3IN5O — CID 109377338

IUPACN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H26F3N5O.HI/c1-5-20-15(21-10-14-22-11(2)12(3)25-14)24-8-6-23(7-9-24)13(4)16(17,18)19;/h13H,5-10H2,1-4H3,(H,20,21);1H
InChIKeyNHIYDSHZIHGIHH-UHFFFAOYSA-N
MW489.32 g/mol
LogP2.94
Rot. Bonds4

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

N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377338) has the molecular formula C16H27F3IN5O and a molecular weight of 489.32 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-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-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377338
Molecular FormulaC16H27F3IN5O
Molecular Weight489.32 g/mol
Exact Mass489.12
IUPAC NameN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H26F3N5O.HI/c1-5-20-15(21-10-14-22-11(2)12(3)25-14)24-8-6-23(7-9-24)13(4)16(17,18)19;/h13H,5-10H2,1-4H3,(H,20,21);1H
InChIKeyNHIYDSHZIHGIHH-UHFFFAOYSA-N
XLogP2.94
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 52.94
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-ethyl-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-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377338) is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-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-ethyl-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-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc(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-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NHIYDSHZIHGIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5O.HI/c1-5-20-15(21-10-14-22-11(2)12(3)25-14)24-8-6-23(7-9-24)13(4)16(17,18)19;/h13H,5-10H2,1-4H3,(H,20,21);1H.
What are the key properties of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 489.32 g/mol, XLogP of 2.94, 4 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-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).