N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C16H28IN5S — CID 111826119

IUPACN-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(N2CCCC2)n1)N1CCCC1.I
InChIInChI=1S/C16H27N5S.HI/c1-2-17-15(20-9-3-4-10-20)18-8-7-14-13-22-16(19-14)21-11-5-6-12-21;/h13H,2-12H2,1H3,(H,17,18);1H
InChIKeyUJLBVUNQNKYYDF-UHFFFAOYSA-N
MW449.41 g/mol
LogP2.97
Rot. Bonds5

About N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111826119) has the molecular formula C16H28IN5S and a molecular weight of 449.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111826119
Molecular FormulaC16H28IN5S
Molecular Weight449.41 g/mol
Exact Mass449.11
IUPAC NameN-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(N2CCCC2)n1)N1CCCC1.I
InChIInChI=1S/C16H27N5S.HI/c1-2-17-15(20-9-3-4-10-20)18-8-7-14-13-22-16(19-14)21-11-5-6-12-21;/h13H,2-12H2,1H3,(H,17,18);1H
InChIKeyUJLBVUNQNKYYDF-UHFFFAOYSA-N
XLogP2.97
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 52.97
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-phenyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111812637
1-ethyl-2-propyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829034
4-acetyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 110963059
1-ethyl-2-(3-methylbutyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826407
N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153251
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826343
1-ethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109472655
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744855
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550793
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111831839
N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955519
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109451054

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111826119) is N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1csc(N2CCCC2)n1)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UJLBVUNQNKYYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5S.HI/c1-2-17-15(20-9-3-4-10-20)18-8-7-14-13-22-16(19-14)21-11-5-6-12-21;/h13H,2-12H2,1H3,(H,17,18);1H.
What are the key properties of N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 449.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111826119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).