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

C18H30F3N5O — CID 109379076

IUPACN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H30F3N5O/c1-6-22-16(24-12-15-23-11-14(27-15)17(3,4)5)26-9-7-25(8-10-26)13(2)18(19,20)21/h11,13H,6-10,12H2,1-5H3,(H,22,24)
InChIKeyFSJLMUWGJVPJGO-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.01
Rot. Bonds4

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

N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379076) has the molecular formula C18H30F3N5O and a molecular weight of 389.47 g/mol. Its IUPAC name is N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379076
Molecular FormulaC18H30F3N5O
Molecular Weight389.47 g/mol
Exact Mass389.24
IUPAC NameN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H30F3N5O/c1-6-22-16(24-12-15-23-11-14(27-15)17(3,4)5)26-9-7-25(8-10-26)13(2)18(19,20)21/h11,13H,6-10,12H2,1-5H3,(H,22,24)
InChIKeyFSJLMUWGJVPJGO-UHFFFAOYSA-N
XLogP3.01
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.01
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-ethyl-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-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379076) is N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-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-ethyl-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-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ncc(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-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is FSJLMUWGJVPJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5O/c1-6-22-16(24-12-15-23-11-14(27-15)17(3,4)5)26-9-7-25(8-10-26)13(2)18(19,20)21/h11,13H,6-10,12H2,1-5H3,(H,22,24).
What are the key properties of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 389.47 g/mol, XLogP of 3.01, 4 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-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).