2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H24F2N4OS — CID 110048248

IUPAC2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C20H24F2N4OS/c1-25(2)19(27)12-24-20(23-7-5-16-4-3-9-28-16)26-8-6-17-14(13-26)10-15(21)11-18(17)22/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,23,24)
InChIKeyYSGGBUPDWRCCQJ-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.66
Rot. Bonds5

About 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110048248) has the molecular formula C20H24F2N4OS and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110048248
Molecular FormulaC20H24F2N4OS
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C20H24F2N4OS/c1-25(2)19(27)12-24-20(23-7-5-16-4-3-9-28-16)26-8-6-17-14(13-26)10-15(21)11-18(17)22/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,23,24)
InChIKeyYSGGBUPDWRCCQJ-UHFFFAOYSA-N
XLogP2.66
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048222
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048241
N,N-dimethyl-2-[[pyrrolidin-1-yl-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111492931
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048078
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048077
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-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038196
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038100
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044021
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
N,N-dimethyl-2-[[[3-(2-methylpropyl)pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041407
N,N-dimethyl-2-[[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042025

Frequently Asked Questions

What is the IUPAC name of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110048248) is 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is YSGGBUPDWRCCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4OS/c1-25(2)19(27)12-24-20(23-7-5-16-4-3-9-28-16)26-8-6-17-14(13-26)10-15(21)11-18(17)22/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 406.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110048248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).