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

C22H33IN4O2S — CID 109392615

IUPACN,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCSc1ccccc1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C22H32N4O2S.HI/c1-26(2)18(27)15-24-21(23-12-14-29-16-7-4-3-5-8-16)25-19-17-9-13-28-20(17)22(19)10-6-11-22;/h3-5,7-8,17,19-20H,6,9-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyMEBKMLZXOOIQRW-UHFFFAOYSA-N
MW544.50 g/mol
LogP2.98
Rot. Bonds7

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

N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 109392615) has the molecular formula C22H33IN4O2S and a molecular weight of 544.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID109392615
Molecular FormulaC22H33IN4O2S
Molecular Weight544.50 g/mol
Exact Mass544.14
IUPAC NameN,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCSc1ccccc1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C22H32N4O2S.HI/c1-26(2)18(27)15-24-21(23-12-14-29-16-7-4-3-5-8-16)25-19-17-9-13-28-20(17)22(19)10-6-11-22;/h3-5,7-8,17,19-20H,6,9-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyMEBKMLZXOOIQRW-UHFFFAOYSA-N
XLogP2.98
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

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-[[butylamino-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109391516
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-[[(2-methylpropylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110034480
N,N-dimethyl-2-[[(prop-2-enylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide
CID 109391266
N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 110045141
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-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038968
2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111766713
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048786
2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 109392600
2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493725

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide (CID 109392615) is N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCSc1ccccc1)NC1C2CCOC2C12CCC2.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is MEBKMLZXOOIQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.HI/c1-26(2)18(27)15-24-21(23-12-14-29-16-7-4-3-5-8-16)25-19-17-9-13-28-20(17)22(19)10-6-11-22;/h3-5,7-8,17,19-20H,6,9-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 109392615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).