N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol

C20H40FNO7S — CID 169215028

IUPACN-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol
SMILESCC(=O)NCC(F)C(C)OCCOCCOCCOCCOCC(=O)C(C)C.CS
InChIInChI=1S/C19H36FNO7.CH4S/c1-15(2)19(23)14-27-10-9-25-6-5-24-7-8-26-11-12-28-16(3)18(20)13-21-17(4)22;1-2/h15-16,18H,5-14H2,1-4H3,(H,21,22);2H,1H3
InChIKeyLJXFSBHPEGZIOR-UHFFFAOYSA-N
MW457.61 g/mol
LogP1.70
Rot. Bonds19

About N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol

N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol (PubChem CID 169215028) has the molecular formula C20H40FNO7S and a molecular weight of 457.61 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol.

Molecular Properties

Compound NameN-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol
PubChem CID169215028
Molecular FormulaC20H40FNO7S
Molecular Weight457.61 g/mol
Exact Mass457.25
IUPAC NameN-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol
SMILESCC(=O)NCC(F)C(C)OCCOCCOCCOCCOCC(=O)C(C)C.CS
InChIInChI=1S/C19H36FNO7.CH4S/c1-15(2)19(23)14-27-10-9-25-6-5-24-7-8-26-11-12-28-16(3)18(20)13-21-17(4)22;1-2/h15-16,18H,5-14H2,1-4H3,(H,21,22);2H,1H3
InChIKeyLJXFSBHPEGZIOR-UHFFFAOYSA-N
XLogP1.70
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]butyl]-2-methylpropanamide;molecular hydrogen
CID 157113561
N-[3-[2-[2-[2-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluorobutyl]acetamide
CID 163400132
N-[3-[2-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-2-fluorobutyl]-2-methylpropanamide
CID 167242610
N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride
CID 155455184
3-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]butan-2-one;2-(2-propan-2-yloxyethoxy)propane
CID 163475456
N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide
CID 166678901
N-[3-[2-[2-[2-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluorobutyl]-2-methylpropanamide
CID 155459913
2-[2-(1-acetamidopropan-2-yloxy)ethoxy]acetic acid
CID 57218988
2-methyl-N-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 163401188
N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]formamide
CID 155751945
N-[2-fluoro-3-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2,2-dimethylpropanamide
CID 166800549
2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]acetic acid
CID 138695823

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol?
The IUPAC name of N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol (CID 169215028) is N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol.
What is the SMILES notation for N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol?
The canonical SMILES for N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol is CC(=O)NCC(F)C(C)OCCOCCOCCOCCOCC(=O)C(C)C.CS.
What is the InChIKey of N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol?
The InChIKey is LJXFSBHPEGZIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36FNO7.CH4S/c1-15(2)19(23)14-27-10-9-25-6-5-24-7-8-26-11-12-28-16(3)18(20)13-21-17(4)22;1-2/h15-16,18H,5-14H2,1-4H3,(H,21,22);2H,1H3.
What are the key properties of N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol?
N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol has a molecular weight of 457.61 g/mol, XLogP of 1.70, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol is sourced from PubChem (CID 169215028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).