ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide

C14H25N3O3S2 — CID 169267101

IUPACethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide
SMILESCC.CCC#CCNC(=O)COCCOC1N=NC(C)SS1
InChIInChI=1S/C12H19N3O3S2.C2H6/c1-3-4-5-6-13-11(16)9-17-7-8-18-12-15-14-10(2)19-20-12;1-2/h10,12H,3,6-9H2,1-2H3,(H,13,16);1-2H3
InChIKeyTXUYLLQJKVDDAQ-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.05
Rot. Bonds7

About ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide

ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide (PubChem CID 169267101) has the molecular formula C14H25N3O3S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide.

Molecular Properties

Compound Nameethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide
PubChem CID169267101
Molecular FormulaC14H25N3O3S2
Molecular Weight347.51 g/mol
Exact Mass347.13
IUPAC Nameethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide
SMILESCC.CCC#CCNC(=O)COCCOC1N=NC(C)SS1
InChIInChI=1S/C12H19N3O3S2.C2H6/c1-3-4-5-6-13-11(16)9-17-7-8-18-12-15-14-10(2)19-20-12;1-2/h10,12H,3,6-9H2,1-2H3,(H,13,16);1-2H3
InChIKeyTXUYLLQJKVDDAQ-UHFFFAOYSA-N
XLogP3.05
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-pent-2-ynyl-2-[2-(1-sulfidosulfanylethoxy)ethoxy]acetamide;uranium
CID 169267046
ethane;N-pent-2-ynylpropanamide
CID 169175409
2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide
CID 166807172
2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266934
N-(2-amino-2-methylpropyl)-2-(2-ethoxyethoxy)acetamide
CID 119626722
N-ethyl-2-(2-methoxyethoxy)acetamide
CID 60651065
N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide
CID 166807132
N-(2-ethyl-2-hydroxybutyl)-2-(2-methoxyethoxy)acetamide
CID 65113876
ethane;N-ethyl-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetamide
CID 167443378
N-ethyl-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetamide
CID 167443379
3-methyl-N-pent-2-ynylbutanamide;molecular hydrogen
CID 153366158
ethane;2-ethoxy-N-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 142043663

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide?
The IUPAC name of ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide (CID 169267101) is ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide.
What is the SMILES notation for ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide?
The canonical SMILES for ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide is CC.CCC#CCNC(=O)COCCOC1N=NC(C)SS1.
What is the InChIKey of ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide?
The InChIKey is TXUYLLQJKVDDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2.C2H6/c1-3-4-5-6-13-11(16)9-17-7-8-18-12-15-14-10(2)19-20-12;1-2/h10,12H,3,6-9H2,1-2H3,(H,13,16);1-2H3.
What are the key properties of ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide?
ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide has a molecular weight of 347.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide is sourced from PubChem (CID 169267101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).