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

C17H28F3N5O — CID 109376549

IUPACN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H28F3N5O/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)
InChIKeyRBOLPPLBNJSFRN-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.62
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

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376549) has the molecular formula C17H28F3N5O and a molecular weight of 375.44 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.

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
PubChem CID109376549
Molecular FormulaC17H28F3N5O
Molecular Weight375.44 g/mol
Exact Mass375.22
IUPAC NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H28F3N5O/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)
InChIKeyRBOLPPLBNJSFRN-UHFFFAOYSA-N
XLogP2.62
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.62
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'}

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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?
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 (CID 109376549) is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
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?
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 is C/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1.
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?
The InChIKey is RBOLPPLBNJSFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5O/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).
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?
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 375.44 g/mol, XLogP of 2.62, 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 is sourced from PubChem (CID 109376549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).