N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

C15H27IN4OS — CID 109489722

IUPACN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)N1CCSC(C)(C)C1.I
InChIInChI=1S/C15H26N4OS.HI/c1-11-13(12(2)20-18-11)6-7-17-14(16-5)19-8-9-21-15(3,4)10-19;/h6-10H2,1-5H3,(H,16,17);1H
InChIKeyABJJOMQZAYDKJG-UHFFFAOYSA-N
MW438.38 g/mol
LogP2.85
Rot. Bonds3

About N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489722) has the molecular formula C15H27IN4OS and a molecular weight of 438.38 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489722
Molecular FormulaC15H27IN4OS
Molecular Weight438.38 g/mol
Exact Mass438.10
IUPAC NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)N1CCSC(C)(C)C1.I
InChIInChI=1S/C15H26N4OS.HI/c1-11-13(12(2)20-18-11)6-7-17-14(16-5)19-8-9-21-15(3,4)10-19;/h6-10H2,1-5H3,(H,16,17);1H
InChIKeyABJJOMQZAYDKJG-UHFFFAOYSA-N
XLogP2.85
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.85
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-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486963
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 119157988
4-acetyl-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 119157757
N',2,2-trimethyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboximidamide
CID 109489443
N',2,2-trimethyl-N-(2-thiophen-2-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487510
N',2,2-trimethyl-N-[2-(6-methyl-3-pyridinyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488834
N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487566
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N-[2-(5-bromofuran-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488125
N-[2-(cyclopenten-1-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487730
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109489722) is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCCc1c(C)noc1C)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is ABJJOMQZAYDKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS.HI/c1-11-13(12(2)20-18-11)6-7-17-14(16-5)19-8-9-21-15(3,4)10-19;/h6-10H2,1-5H3,(H,16,17);1H.
What are the key properties of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 438.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).