4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H39IN6OS — CID 111520646

IUPAC4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1.I
InChIInChI=1S/C22H38N6OS.HI/c1-5-19-12-24-20(30-19)13-25-22(23-6-2)27-9-7-26(8-10-27)16-21(29)28-14-17(3)11-18(4)15-28;/h12,17-18H,5-11,13-16H2,1-4H3,(H,23,25);1H
InChIKeyHZKMVSLQHZFDLV-UHFFFAOYSA-N
MW562.57 g/mol
LogP2.91
Rot. Bonds6

About 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111520646) has the molecular formula C22H39IN6OS and a molecular weight of 562.57 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111520646
Molecular FormulaC22H39IN6OS
Molecular Weight562.57 g/mol
Exact Mass562.20
IUPAC Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1.I
InChIInChI=1S/C22H38N6OS.HI/c1-5-19-12-24-20(30-19)13-25-22(23-6-2)27-9-7-26(8-10-27)16-21(29)28-14-17(3)11-18(4)15-28;/h12,17-18H,5-11,13-16H2,1-4H3,(H,23,25);1H
InChIKeyHZKMVSLQHZFDLV-UHFFFAOYSA-N
XLogP2.91
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 52.91
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

2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111519392
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111493048
N-ethyl-3,5-dimethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-1-carboximidamide
CID 111154095
4-acetyl-N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboximidamide
CID 111493554
N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111418949
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489426
N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111516146
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111511005
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489427
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111535531
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111511006
N-ethyl-3,5-dimethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-1-carboximidamide
CID 111154543

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111520646) is 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1.I.
What is the InChIKey of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HZKMVSLQHZFDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6OS.HI/c1-5-19-12-24-20(30-19)13-25-22(23-6-2)27-9-7-26(8-10-27)16-21(29)28-14-17(3)11-18(4)15-28;/h12,17-18H,5-11,13-16H2,1-4H3,(H,23,25);1H.
What are the key properties of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 562.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111520646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).