N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H27IN6OS — CID 111092213

IUPACN'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)N1CCSCC1
InChIInChI=1S/C17H26N6OS.HI/c18-17(23-11-13-25-14-12-23)20-6-4-16(24)22-9-7-21(8-10-22)15-3-1-2-5-19-15;/h1-3,5H,4,6-14H2,(H2,18,20);1H
InChIKeyXVXZCBKKHPESGK-UHFFFAOYSA-N
MW490.42 g/mol
LogP1.10
Rot. Bonds4

About N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111092213) has the molecular formula C17H27IN6OS and a molecular weight of 490.42 g/mol. Its IUPAC name is N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111092213
Molecular FormulaC17H27IN6OS
Molecular Weight490.42 g/mol
Exact Mass490.10
IUPAC NameN'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)N1CCSCC1
InChIInChI=1S/C17H26N6OS.HI/c18-17(23-11-13-25-14-12-23)20-6-4-16(24)22-9-7-21(8-10-22)15-3-1-2-5-19-15;/h1-3,5H,4,6-14H2,(H2,18,20);1H
InChIKeyXVXZCBKKHPESGK-UHFFFAOYSA-N
XLogP1.10
TPSA78.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-fluorophenyl)-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111092220
N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide
CID 111072399
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 110854887
1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092227
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111092153
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111092157
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111092215
2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092171
1-(4-pyridin-2-ylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 9119477
1-(3-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111092164
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111092202

Frequently Asked Questions

What is the IUPAC name of N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111092213) is N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)N1CCSCC1.
What is the InChIKey of N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is XVXZCBKKHPESGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS.HI/c18-17(23-11-13-25-14-12-23)20-6-4-16(24)22-9-7-21(8-10-22)15-3-1-2-5-19-15;/h1-3,5H,4,6-14H2,(H2,18,20);1H.
What are the key properties of N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 490.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111092213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).