N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide

C16H23IN4OS — CID 111144851

IUPACN',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)N1CCCC(C)C1.I
InChIInChI=1S/C16H22N4OS.HI/c1-12-5-3-7-20(10-12)16(17-2)18-9-13-11-21-15(19-13)14-6-4-8-22-14;/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,17,18);1H
InChIKeyZPSOCEOMGQLJGV-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.83
Rot. Bonds3

About N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide

N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111144851) has the molecular formula C16H23IN4OS and a molecular weight of 446.36 g/mol. Its IUPAC name is N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111144851
Molecular FormulaC16H23IN4OS
Molecular Weight446.36 g/mol
Exact Mass446.06
IUPAC NameN',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)N1CCCC(C)C1.I
InChIInChI=1S/C16H22N4OS.HI/c1-12-5-3-7-20(10-12)16(17-2)18-9-13-11-21-15(19-13)14-6-4-8-22-14;/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,17,18);1H
InChIKeyZPSOCEOMGQLJGV-UHFFFAOYSA-N
XLogP3.83
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.83
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',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
2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109484640
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111746892
N',3-dimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111144338
N'-methyl-4-phenyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 110961005
N',2,2,3,3-pentamethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451832
4-(2-fluorophenyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111148715
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111386534
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111918537
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109432700
1-butan-2-yl-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110943843

Frequently Asked Questions

What is the IUPAC name of N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 111144851) is N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1coc(-c2cccs2)n1)N1CCCC(C)C1.I.
What is the InChIKey of N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is ZPSOCEOMGQLJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.HI/c1-12-5-3-7-20(10-12)16(17-2)18-9-13-11-21-15(19-13)14-6-4-8-22-14;/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,17,18);1H.
What are the key properties of N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 446.36 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111144851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).