N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide

C19H28IN5OS2 — CID 110046594

IUPACN,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCN(c2cccs2)CC1.I
InChIInChI=1S/C19H27N5OS2.HI/c1-22(2)17(25)15-21-19(20-8-7-16-5-3-13-26-16)24-11-9-23(10-12-24)18-6-4-14-27-18;/h3-6,13-14H,7-12,15H2,1-2H3,(H,20,21);1H
InChIKeyVBUBMHFOIOLZJX-UHFFFAOYSA-N
MW533.51 g/mol
LogP2.83
Rot. Bonds6

About N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide (PubChem CID 110046594) has the molecular formula C19H28IN5OS2 and a molecular weight of 533.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
PubChem CID110046594
Molecular FormulaC19H28IN5OS2
Molecular Weight533.51 g/mol
Exact Mass533.08
IUPAC NameN,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCN(c2cccs2)CC1.I
InChIInChI=1S/C19H27N5OS2.HI/c1-22(2)17(25)15-21-19(20-8-7-16-5-3-13-26-16)24-11-9-23(10-12-24)18-6-4-14-27-18;/h3-6,13-14H,7-12,15H2,1-2H3,(H,20,21);1H
InChIKeyVBUBMHFOIOLZJX-UHFFFAOYSA-N
XLogP2.83
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
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,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046572
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-methylprop-2-enylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110046575
N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110045684
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038100
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048077
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048078
N,N-dimethyl-2-[[[3-(2-methylpropyl)pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041407
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-(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 N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide (CID 110046594) is N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1cccs1)N1CCN(c2cccs2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
The InChIKey is VBUBMHFOIOLZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS2.HI/c1-22(2)17(25)15-21-19(20-8-7-16-5-3-13-26-16)24-11-9-23(10-12-24)18-6-4-14-27-18;/h3-6,13-14H,7-12,15H2,1-2H3,(H,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide has a molecular weight of 533.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110046594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).