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

C16H22N4OS — CID 111210817

IUPACN',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)N1CCC(C)CC1
InChIInChI=1S/C16H22N4OS/c1-12-5-7-20(8-6-12)16(17-2)18-10-13-11-21-15(19-13)14-4-3-9-22-14/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyXTBDUYIIWJBVAC-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.21
Rot. Bonds3

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

N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide (PubChem CID 111210817) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
PubChem CID111210817
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)N1CCC(C)CC1
InChIInChI=1S/C16H22N4OS/c1-12-5-7-20(8-6-12)16(17-2)18-10-13-11-21-15(19-13)14-4-3-9-22-14/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyXTBDUYIIWJBVAC-UHFFFAOYSA-N
XLogP3.21
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.21
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',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111144851
N'-methyl-4-phenyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 110961005
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111741907
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
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111746892
2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109484640
N',2,2,3,3-pentamethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451832
2-methyl-1-(2-methylcyclopropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111960945
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
(2R,6R)-2,6-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]morpholine-4-carboxamide
CID 40876316
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111918537

Frequently Asked Questions

What is the IUPAC name of N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide (CID 111210817) is N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide is C/N=C(\NCc1coc(-c2cccs2)n1)N1CCC(C)CC1.
What is the InChIKey of N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide?
The InChIKey is XTBDUYIIWJBVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-5-7-20(8-6-12)16(17-2)18-10-13-11-21-15(19-13)14-4-3-9-22-14/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,17,18).
What are the key properties of N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide?
N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide has a molecular weight of 318.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111210817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).