2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide

C16H22N4OS2 — CID 109484640

IUPAC2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCc2coc(-c3cccs3)n2)CCS1
InChIInChI=1S/C16H22N4OS2/c1-3-13-10-20(6-8-22-13)16(17-2)18-9-12-11-21-15(19-12)14-5-4-7-23-14/h4-5,7,11,13H,3,6,8-10H2,1-2H3,(H,17,18)
InChIKeyHZQMSSQUDZOUMH-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.31
Rot. Bonds4

About 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide

2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 109484640) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
PubChem CID109484640
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCc2coc(-c3cccs3)n2)CCS1
InChIInChI=1S/C16H22N4OS2/c1-3-13-10-20(6-8-22-13)16(17-2)18-9-12-11-21-15(19-12)14-5-4-7-23-14/h4-5,7,11,13H,3,6,8-10H2,1-2H3,(H,17,18)
InChIKeyHZQMSSQUDZOUMH-UHFFFAOYSA-N
XLogP3.31
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,2-diethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486174
N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111144851
N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111210817
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111741907
N'-methyl-4-phenyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 110961005
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111746892
4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111148715
N',2,2,3,3-pentamethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451832
2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486484
2-ethyl-N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)thiomorpholine-4-carboximidamide
CID 109485302
2-methyl-1-(2-methylcyclopropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111960945
2-ethyl-N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486234

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide (CID 109484640) is 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCc2coc(-c3cccs3)n2)CCS1.
What is the InChIKey of 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is HZQMSSQUDZOUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-3-13-10-20(6-8-22-13)16(17-2)18-9-12-11-21-15(19-12)14-5-4-7-23-14/h4-5,7,11,13H,3,6,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide?
2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 350.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109484640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).