2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H34IN5OS — CID 110048029

IUPAC2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N1CCN(C2CCCCC2)CC1.I
InChIInChI=1S/C20H33N5OS.HI/c1-23(2)19(26)16-22-20(21-15-18-9-6-14-27-18)25-12-10-24(11-13-25)17-7-4-3-5-8-17;/h6,9,14,17H,3-5,7-8,10-13,15-16H2,1-2H3,(H,21,22);1H
InChIKeyLRNREILYYHFSPZ-UHFFFAOYSA-N
MW519.50 g/mol
LogP2.85
Rot. Bonds5

About 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048029) has the molecular formula C20H34IN5OS and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048029
Molecular FormulaC20H34IN5OS
Molecular Weight519.50 g/mol
Exact Mass519.15
IUPAC Name2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N1CCN(C2CCCCC2)CC1.I
InChIInChI=1S/C20H33N5OS.HI/c1-23(2)19(26)16-22-20(21-15-18-9-6-14-27-18)25-12-10-24(11-13-25)17-7-4-3-5-8-17;/h6,9,14,17H,3-5,7-8,10-13,15-16H2,1-2H3,(H,21,22);1H
InChIKeyLRNREILYYHFSPZ-UHFFFAOYSA-N
XLogP2.85
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 52.85
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-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048030
N,N-dimethyl-2-[[[4-(oxolane-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111302268
2-[[(3,4-dimethylpiperidin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049443
N,N-dimethyl-2-[[[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110042062
2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048674
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111168902
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110043051
N,N-dimethyl-2-[[pyrrolidin-1-yl-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111492931
2-[[6-azaspiro[3.4]octan-6-yl-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046950
N,N-dimethyl-2-[[(4-pyridin-2-ylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111221031
2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048015
N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046594

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048029) is 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCc1cccs1)N1CCN(C2CCCCC2)CC1.I.
What is the InChIKey of 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LRNREILYYHFSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS.HI/c1-23(2)19(26)16-22-20(21-15-18-9-6-14-27-18)25-12-10-24(11-13-25)17-7-4-3-5-8-17;/h6,9,14,17H,3-5,7-8,10-13,15-16H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 519.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).