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

C17H30N4OS — CID 109486994

IUPACN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCSC(CC)C1
InChIInChI=1S/C17H30N4OS/c1-6-13-12-21(8-9-23-13)16(18-7-2)20-11-15-19-10-14(22-15)17(3,4)5/h10,13H,6-9,11-12H2,1-5H3,(H,18,20)
InChIKeyLJKZMWMVPBBKAP-UHFFFAOYSA-N
MW338.52 g/mol
LogP3.27
Rot. Bonds4

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

N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide (PubChem CID 109486994) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide
PubChem CID109486994
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC NameN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCSC(CC)C1
InChIInChI=1S/C17H30N4OS/c1-6-13-12-21(8-9-23-13)16(18-7-2)20-11-15-19-10-14(22-15)17(3,4)5/h10,13H,6-9,11-12H2,1-5H3,(H,18,20)
InChIKeyLJKZMWMVPBBKAP-UHFFFAOYSA-N
XLogP3.27
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.27
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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Related Compounds

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485305
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N,2-diethyl-N'-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485519
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841
N,2-diethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485344
N,2-diethyl-N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485307
N,2-diethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485304
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N,2-diethyl-N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109484666
N'-[(2-ethoxy-4-pyridinyl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485396

Frequently Asked Questions

What is the IUPAC name of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide (CID 109486994) is N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCSC(CC)C1.
What is the InChIKey of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The InChIKey is LJKZMWMVPBBKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-6-13-12-21(8-9-23-13)16(18-7-2)20-11-15-19-10-14(22-15)17(3,4)5/h10,13H,6-9,11-12H2,1-5H3,(H,18,20).
What are the key properties of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide has a molecular weight of 338.52 g/mol, XLogP of 3.27, 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,2-diethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).