2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

C18H33IN6O2S — CID 111519392

IUPAC2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C18H32N6O2S.HI/c1-4-15-12-21-17(27-15)13-22-18(19-5-2)24-9-7-23(8-10-24)14-16(25)20-6-11-26-3;/h12H,4-11,13-14H2,1-3H3,(H,19,22)(H,20,25);1H
InChIKeyWVDRKHNZEIGKQC-UHFFFAOYSA-N
MW524.47 g/mol
LogP1.17
Rot. Bonds9

About 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111519392) has the molecular formula C18H33IN6O2S and a molecular weight of 524.47 g/mol. Its IUPAC name is 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111519392
Molecular FormulaC18H33IN6O2S
Molecular Weight524.47 g/mol
Exact Mass524.14
IUPAC Name2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C18H32N6O2S.HI/c1-4-15-12-21-17(27-15)13-22-18(19-5-2)24-9-7-23(8-10-24)14-16(25)20-6-11-26-3;/h12H,4-11,13-14H2,1-3H3,(H,19,22)(H,20,25);1H
InChIKeyWVDRKHNZEIGKQC-UHFFFAOYSA-N
XLogP1.17
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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
2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111412104
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111493048
2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111519372
2-[4-[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412201
2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412096
2-[4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412127
2-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111412194
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111534356
N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
CID 111412071
2-[4-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412169
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111367152

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111519392) is 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)N1CCN(CC(=O)NCCOC)CC1.I.
What is the InChIKey of 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is WVDRKHNZEIGKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2S.HI/c1-4-15-12-21-17(27-15)13-22-18(19-5-2)24-9-7-23(8-10-24)14-16(25)20-6-11-26-3;/h12H,4-11,13-14H2,1-3H3,(H,19,22)(H,20,25);1H.
What are the key properties of 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 524.47 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111519392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).