2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

C18H25IN6OS — CID 111093926

IUPAC2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I
InChIInChI=1S/C18H24N6OS.HI/c1-2-14-4-3-5-15(12-14)22-16(25)13-21-17(19)23-7-9-24(10-8-23)18-20-6-11-26-18;/h3-6,11-12H,2,7-10,13H2,1H3,(H2,19,21)(H,22,25);1H
InChIKeyZMUNMVYXFRFIRL-UHFFFAOYSA-N
MW500.41 g/mol
LogP2.40
Rot. Bonds5

About 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (PubChem CID 111093926) has the molecular formula C18H25IN6OS and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
PubChem CID111093926
Molecular FormulaC18H25IN6OS
Molecular Weight500.41 g/mol
Exact Mass500.09
IUPAC Name2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I
InChIInChI=1S/C18H24N6OS.HI/c1-2-14-4-3-5-15(12-14)22-16(25)13-21-17(19)23-7-9-24(10-8-23)18-20-6-11-26-18;/h3-6,11-12H,2,7-10,13H2,1H3,(H2,19,21)(H,22,25);1H
InChIKeyZMUNMVYXFRFIRL-UHFFFAOYSA-N
XLogP2.40
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111077709
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032115
2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111093912
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111028395
2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 110930365
2-[[amino(morpholin-4-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111093861
N-[4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide
CID 111061557
3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058866
N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051107
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111052269
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816330

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (CID 111093926) is 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is CCc1cccc(NC(=O)C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I.
What is the InChIKey of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The InChIKey is ZMUNMVYXFRFIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS.HI/c1-2-14-4-3-5-15(12-14)22-16(25)13-21-17(19)23-7-9-24(10-8-23)18-20-6-11-26-18;/h3-6,11-12H,2,7-10,13H2,1H3,(H2,19,21)(H,22,25);1H.
What are the key properties of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide has a molecular weight of 500.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111093926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).