(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide

C17H22N4OS — CID 111549906

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H22N4OS/c1-2-18-17(21-9-8-14(22)11-21)19-10-16-20-15(12-23-16)13-6-4-3-5-7-13/h3-7,12,14,22H,2,8-11H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyHJXCDRSAHXTFON-CQSZACIVSA-N
MW330.46 g/mol
LogP2.34
Rot. Bonds4

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

(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111549906) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111549906
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H22N4OS/c1-2-18-17(21-9-8-14(22)11-21)19-10-16-20-15(12-23-16)13-6-4-3-5-7-13/h3-7,12,14,22H,2,8-11H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyHJXCDRSAHXTFON-CQSZACIVSA-N
XLogP2.34
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.34
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'}

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Related Compounds

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111746557
4-acetyl-N-ethyl-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964038
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111301067
(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549989
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111261165
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111020000
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550906
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine
CID 110983182
3-hydroxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide
CID 110901412
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide (CID 111549906) is (3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nc(-c2ccccc2)cs1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is HJXCDRSAHXTFON-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-2-18-17(21-9-8-14(22)11-21)19-10-16-20-15(12-23-16)13-6-4-3-5-7-13/h3-7,12,14,22H,2,8-11H2,1H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide?
(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 330.46 g/mol, XLogP of 2.34, 4 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'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111549906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).