N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide

C20H32N4O2S — CID 110048374

IUPACN,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CCOC2(CCCC2)C1
InChIInChI=1S/C20H32N4O2S/c1-24(2)18(25)15-22-19(21-11-7-17-6-5-13-27-17)23-16-8-12-26-20(14-16)9-3-4-10-20/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyZSVBIISAPJIUHF-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.41
Rot. Bonds6

About N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide (PubChem CID 110048374) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
PubChem CID110048374
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC NameN,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CCOC2(CCCC2)C1
InChIInChI=1S/C20H32N4O2S/c1-24(2)18(25)15-22-19(21-11-7-17-6-5-13-27-17)23-16-8-12-26-20(14-16)9-3-4-10-20/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyZSVBIISAPJIUHF-UHFFFAOYSA-N
XLogP2.41
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047927
2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048355
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111841975
N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 109392456
N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110045684
2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110060499
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040152
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039633
2-[[[[1-(2-methoxyethyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040221
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide (CID 110048374) is N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CCOC2(CCCC2)C1.
What is the InChIKey of N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
The InChIKey is ZSVBIISAPJIUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-24(2)18(25)15-22-19(21-11-7-17-6-5-13-27-17)23-16-8-12-26-20(14-16)9-3-4-10-20/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide has a molecular weight of 392.57 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110048374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).