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

C15H27IN4OS — CID 111550793

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C15H26N4OS.HI/c1-4-16-15(19-8-6-13(20)9-19)17-7-5-12-10-21-14(18-12)11(2)3;/h10-11,13,20H,4-9H2,1-3H3,(H,16,17);1H/t13-;/m1./s1
InChIKeyIMXNQUXZDWUZKK-BTQNPOSSSA-N
MW438.38 g/mol
LogP2.46
Rot. Bonds5

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

(3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550793) has the molecular formula C15H27IN4OS and a molecular weight of 438.38 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550793
Molecular FormulaC15H27IN4OS
Molecular Weight438.38 g/mol
Exact Mass438.10
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C15H26N4OS.HI/c1-4-16-15(19-8-6-13(20)9-19)17-7-5-12-10-21-14(18-12)11(2)3;/h10-11,13,20H,4-9H2,1-3H3,(H,16,17);1H/t13-;/m1./s1
InChIKeyIMXNQUXZDWUZKK-BTQNPOSSSA-N
XLogP2.46
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
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

(3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111550794
N-ethyl-3-morpholin-4-yl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728742
ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993883
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826119
N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153251
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111961314
(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111551447
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549797
(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111549906
(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111550250

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111550793) is (3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1csc(C(C)C)n1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IMXNQUXZDWUZKK-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H26N4OS.HI/c1-4-16-15(19-8-6-13(20)9-19)17-7-5-12-10-21-14(18-12)11(2)3;/h10-11,13,20H,4-9H2,1-3H3,(H,16,17);1H/t13-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 438.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).