2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

C19H30N4O2S — CID 119161537

IUPAC2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1C2CCOC2C1(C)C)c1cccs1
InChIInChI=1S/C19H30N4O2S/c1-12(14-7-6-10-26-14)21-18(20-11-15(24)23(4)5)22-16-13-8-9-25-17(13)19(16,2)3/h6-7,10,12-13,16-17H,8-9,11H2,1-5H3,(H2,20,21,22)
InChIKeyPFDFMTLOOQPGMN-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.25
Rot. Bonds5

About 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 119161537) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID119161537
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1C2CCOC2C1(C)C)c1cccs1
InChIInChI=1S/C19H30N4O2S/c1-12(14-7-6-10-26-14)21-18(20-11-15(24)23(4)5)22-16-13-8-9-25-17(13)19(16,2)3/h6-7,10,12-13,16-17H,8-9,11H2,1-5H3,(H2,20,21,22)
InChIKeyPFDFMTLOOQPGMN-UHFFFAOYSA-N
XLogP2.25
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.25
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 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119133316
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
2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119161509
2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119145795
N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110034480
2-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111756266
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-2-ylpropyl)guanidine
CID 109393374
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111755941
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119145761
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109393373
6-amino-7,7-dimethyl-N-(1-thiophen-2-ylethyl)-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945373
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 109392615

Frequently Asked Questions

What is the IUPAC name of 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 119161537) is 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is CC(N/C(=N\CC(=O)N(C)C)NC1C2CCOC2C1(C)C)c1cccs1.
What is the InChIKey of 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is PFDFMTLOOQPGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-12(14-7-6-10-26-14)21-18(20-11-15(24)23(4)5)22-16-13-8-9-25-17(13)19(16,2)3/h6-7,10,12-13,16-17H,8-9,11H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 378.54 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 119161537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).