2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H31FIN5OS — CID 110048077

IUPAC2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCN(Cc2cccc(F)c2)CC1.I
InChIInChI=1S/C22H30FN5OS.HI/c1-26(2)21(29)16-25-22(24-9-8-20-7-4-14-30-20)28-12-10-27(11-13-28)17-18-5-3-6-19(23)15-18;/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,24,25);1H
InChIKeyLCGRFTPHGWYBIB-UHFFFAOYSA-N
MW559.49 g/mol
LogP2.90
Rot. Bonds7

About 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048077) has the molecular formula C22H31FIN5OS and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048077
Molecular FormulaC22H31FIN5OS
Molecular Weight559.49 g/mol
Exact Mass559.13
IUPAC Name2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCN(Cc2cccc(F)c2)CC1.I
InChIInChI=1S/C22H30FN5OS.HI/c1-26(2)21(29)16-25-22(24-9-8-20-7-4-14-30-20)28-12-10-27(11-13-28)17-18-5-3-6-19(23)15-18;/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,24,25);1H
InChIKeyLCGRFTPHGWYBIB-UHFFFAOYSA-N
XLogP2.90
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048078
N,N-dimethyl-2-[[pyrrolidin-1-yl-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111492931
N,N-dimethyl-2-[[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038196
N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046594
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038100
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048248
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110053630
2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111286106
N-[2-(3-fluorophenyl)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 35998814
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046572
2-[[(4-benzylpiperazin-1-yl)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111493284
N,N-dimethyl-2-[[[3-(2-methylpropyl)pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041407

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048077) is 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCN(Cc2cccc(F)c2)CC1.I.
What is the InChIKey of 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LCGRFTPHGWYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5OS.HI/c1-26(2)21(29)16-25-22(24-9-8-20-7-4-14-30-20)28-12-10-27(11-13-28)17-18-5-3-6-19(23)15-18;/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,24,25);1H.
What are the key properties of 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).