2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C17H23FIN5OS — CID 109424355

IUPAC2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H22FN5OS.HI/c1-4-19-17(23(3)10-15-11-25-12(2)21-15)20-9-16(24)22-14-7-5-13(18)6-8-14;/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)(H,22,24);1H
InChIKeyGQDNRLKSNULZNM-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.24
Rot. Bonds6

About 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 109424355) has the molecular formula C17H23FIN5OS and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID109424355
Molecular FormulaC17H23FIN5OS
Molecular Weight491.37 g/mol
Exact Mass491.07
IUPAC Name2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H22FN5OS.HI/c1-4-19-17(23(3)10-15-11-25-12(2)21-15)20-9-16(24)22-14-7-5-13(18)6-8-14;/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)(H,22,24);1H
InChIKeyGQDNRLKSNULZNM-UHFFFAOYSA-N
XLogP3.24
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424271
3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424795
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate
CID 109425194
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423129
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421362
3-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109421182
N-[3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethoxy]phenyl]acetamide
CID 109423708
N-[3-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 109423669
2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421889
N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109425385

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 109424355) is 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is GQDNRLKSNULZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5OS.HI/c1-4-19-17(23(3)10-15-11-25-12(2)21-15)20-9-16(24)22-14-7-5-13(18)6-8-14;/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)(H,22,24);1H.
What are the key properties of 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 109424355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).