N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide

C16H26N2O4S2 — CID 166807132

IUPACN-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCC(C)SSCOCCOCC(=O)NCC#CCC
InChIInChI=1S/C16H26N2O4S2/c1-4-6-7-8-17-16(20)12-21-9-10-22-13-23-24-14(3)11-18-15(19)5-2/h5,14H,2,4,8-13H2,1,3H3,(H,17,20)(H,18,19)
InChIKeyYSPDWUBRFWGGIJ-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.58
Rot. Bonds13

About N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide

N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide (PubChem CID 166807132) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide
PubChem CID166807132
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC NameN-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCC(C)SSCOCCOCC(=O)NCC#CCC
InChIInChI=1S/C16H26N2O4S2/c1-4-6-7-8-17-16(20)12-21-9-10-22-13-23-24-14(3)11-18-15(19)5-2/h5,14H,2,4,8-13H2,1,3H3,(H,17,20)(H,18,19)
InChIKeyYSPDWUBRFWGGIJ-UHFFFAOYSA-N
XLogP1.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide
CID 166807172
2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide
CID 166562560
2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide
CID 170184384
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
CID 162478707
N-[2-methoxy-3-(prop-2-enoylamino)propyl]prop-2-enamide
CID 129044196
N-[2-hydroxy-3-[2-[2-hydroxy-3-(prop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 88530636
ethane;N-pent-2-ynylpropanamide
CID 169175409
ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide
CID 169267101
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-aminopropyl)prop-2-enamide
CID 19993421

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide (CID 166807132) is N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide is C=CC(=O)NCC(C)SSCOCCOCC(=O)NCC#CCC.
What is the InChIKey of N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide?
The InChIKey is YSPDWUBRFWGGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S2/c1-4-6-7-8-17-16(20)12-21-9-10-22-13-23-24-14(3)11-18-15(19)5-2/h5,14H,2,4,8-13H2,1,3H3,(H,17,20)(H,18,19).
What are the key properties of N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide?
N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide has a molecular weight of 374.53 g/mol, XLogP of 1.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide is sourced from PubChem (CID 166807132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).