2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide

C17H22FN5OS — CID 111535360

IUPAC2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCc1ncc(CC)s1
InChIInChI=1S/C17H22FN5OS/c1-3-14-9-20-16(25-14)11-22-17(19-4-2)21-10-15(24)23-13-7-5-12(18)6-8-13/h5-9H,3-4,10-11H2,1-2H3,(H,23,24)(H2,19,21,22)
InChIKeyDHFSUEINBHIZAG-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.54
Rot. Bonds7

About 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide

2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111535360) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111535360
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC Name2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCc1ncc(CC)s1
InChIInChI=1S/C17H22FN5OS/c1-3-14-9-20-16(25-14)11-22-17(19-4-2)21-10-15(24)23-13-7-5-12(18)6-8-13/h5-9H,3-4,10-11H2,1-2H3,(H,23,24)(H2,19,21,22)
InChIKeyDHFSUEINBHIZAG-UHFFFAOYSA-N
XLogP2.54
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111897822
2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517398
2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111892785
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111536171
N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 110981151
N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531218
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111535060
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111536089
2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111138849
N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533382
N-ethyl-3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111534375

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide (CID 111535360) is 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCc1ncc(CC)s1.
What is the InChIKey of 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is DHFSUEINBHIZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-3-14-9-20-16(25-14)11-22-17(19-4-2)21-10-15(24)23-13-7-5-12(18)6-8-13/h5-9H,3-4,10-11H2,1-2H3,(H,23,24)(H2,19,21,22).
What are the key properties of 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 363.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111535360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).