N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide

C20H30N4O2S — CID 109392456

IUPACN,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C20H30N4O2S/c1-24(2)16(25)13-22-19(21-10-6-14-5-3-12-27-14)23-17-15-7-11-26-18(15)20(17)8-4-9-20/h3,5,12,15,17-18H,4,6-11,13H2,1-2H3,(H2,21,22,23)
InChIKeySEOCYFVOPUQMLE-UHFFFAOYSA-N
MW390.55 g/mol
LogP1.87
Rot. Bonds6

About N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide (PubChem CID 109392456) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
PubChem CID109392456
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC NameN,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C20H30N4O2S/c1-24(2)16(25)13-22-19(21-10-6-14-5-3-12-27-14)23-17-15-7-11-26-18(15)20(17)8-4-9-20/h3,5,12,15,17-18H,4,6-11,13H2,1-2H3,(H2,21,22,23)
InChIKeySEOCYFVOPUQMLE-UHFFFAOYSA-N
XLogP1.87
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.87
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'}

Analyze N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide with MolForge

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Related Compounds

2-[[butylamino-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109391516
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 109392615
2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034479
N,N-dimethyl-2-[[(prop-2-enylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide
CID 109391266
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 110048374
N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110034480
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111841975
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide
CID 109392612
N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110045684
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-2-ylpropyl)guanidine
CID 109393374

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
The IUPAC name of 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) is N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCCc1cccs1)NC1C2CCOC2C12CCC2.
What is the InChIKey of N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
The InChIKey is SEOCYFVOPUQMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-24(2)16(25)13-22-19(21-10-6-14-5-3-12-27-14)23-17-15-7-11-26-18(15)20(17)8-4-9-20/h3,5,12,15,17-18H,4,6-11,13H2,1-2H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide has a molecular weight of 390.55 g/mol, XLogP of 1.87, 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-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 109392456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).