N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C20H32IN5OS — CID 109486259

IUPACN,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)N1CCSC(CC)C1.I
InChIInChI=1S/C20H31N5OS.HI/c1-3-18-14-25(11-12-27-18)20(21-4-2)23-13-16-5-7-17(8-6-16)24-10-9-22-19(26)15-24;/h5-8,18H,3-4,9-15H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyKWXMERISALMNBF-UHFFFAOYSA-N
MW517.48 g/mol
LogP2.53
Rot. Bonds5

About N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486259) has the molecular formula C20H32IN5OS and a molecular weight of 517.48 g/mol. Its IUPAC name is N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486259
Molecular FormulaC20H32IN5OS
Molecular Weight517.48 g/mol
Exact Mass517.14
IUPAC NameN,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)N1CCSC(CC)C1.I
InChIInChI=1S/C20H31N5OS.HI/c1-3-18-14-25(11-12-27-18)20(21-4-2)23-13-16-5-7-17(8-6-16)24-10-9-22-19(26)15-24;/h5-8,18H,3-4,9-15H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyKWXMERISALMNBF-UHFFFAOYSA-N
XLogP2.53
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
N,2-diethyl-N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109484666
N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961658
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485829
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484608
N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 109486289
N,2-diethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487128
N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486077
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841
1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110978665

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109486259) is N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is KWXMERISALMNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS.HI/c1-3-18-14-25(11-12-27-18)20(21-4-2)23-13-16-5-7-17(8-6-16)24-10-9-22-19(26)15-24;/h5-8,18H,3-4,9-15H2,1-2H3,(H,21,23)(H,22,26);1H.
What are the key properties of N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 517.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).