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

C16H29IN4OS — CID 109485305

IUPACN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2ncc(C(C)(C)C)o2)CCS1.I
InChIInChI=1S/C16H28N4OS.HI/c1-6-12-11-20(7-8-22-12)15(17-5)19-10-14-18-9-13(21-14)16(2,3)4;/h9,12H,6-8,10-11H2,1-5H3,(H,17,19);1H
InChIKeyBMLSAWKULQYZGP-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.49
Rot. Bonds3

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

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485305) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485305
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2ncc(C(C)(C)C)o2)CCS1.I
InChIInChI=1S/C16H28N4OS.HI/c1-6-12-11-20(7-8-22-12)15(17-5)19-10-14-18-9-13(21-14)16(2,3)4;/h9,12H,6-8,10-11H2,1-5H3,(H,17,19);1H
InChIKeyBMLSAWKULQYZGP-UHFFFAOYSA-N
XLogP3.49
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.49
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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Related Compounds

N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486994
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
2-ethyl-N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486234
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484647
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide
CID 109485352
2-ethyl-N'-methyl-N-(quinolin-8-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109484767
2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486484
2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide
CID 109485310
2-ethyl-N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486890
2-ethyl-N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486303

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109485305) is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCc2ncc(C(C)(C)C)o2)CCS1.I.
What is the InChIKey of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is BMLSAWKULQYZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-6-12-11-20(7-8-22-12)15(17-5)19-10-14-18-9-13(21-14)16(2,3)4;/h9,12H,6-8,10-11H2,1-5H3,(H,17,19);1H.
What are the key properties of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 3.49, 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]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).