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

C17H29F3IN5O — CID 109376548

IUPACN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H28F3N5O.HI/c1-12(17(18,19)20)24-6-8-25(9-7-24)15(21-5)23-11-14-22-10-13(26-14)16(2,3)4;/h10,12H,6-9,11H2,1-5H3,(H,21,23);1H
InChIKeyBOLWNLZLVIOFAP-UHFFFAOYSA-N
MW503.35 g/mol
LogP3.23
Rot. Bonds3

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

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376548) has the molecular formula C17H29F3IN5O and a molecular weight of 503.35 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376548
Molecular FormulaC17H29F3IN5O
Molecular Weight503.35 g/mol
Exact Mass503.14
IUPAC NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H28F3N5O.HI/c1-12(17(18,19)20)24-6-8-25(9-7-24)15(21-5)23-11-14-22-10-13(26-14)16(2,3)4;/h10,12H,6-9,11H2,1-5H3,(H,21,23);1H
InChIKeyBOLWNLZLVIOFAP-UHFFFAOYSA-N
XLogP3.23
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 53.23
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376548) is N-[(5-tert-butyl-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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is BOLWNLZLVIOFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5O.HI/c1-12(17(18,19)20)24-6-8-25(9-7-24)15(21-5)23-11-14-22-10-13(26-14)16(2,3)4;/h10,12H,6-9,11H2,1-5H3,(H,21,23);1H.
What are the key properties of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 503.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).