N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide

C20H27NO2S — CID 3768957

IUPACN-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide
SMILESO=C(CSCCOc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO2S/c22-19(14-24-7-6-23-18-4-2-1-3-5-18)21-20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-14H2,(H,21,22)
InChIKeyNAKKUKUJKRDGDG-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.88
Rot. Bonds7

About N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide

N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide (PubChem CID 3768957) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide
PubChem CID3768957
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC NameN-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide
SMILESO=C(CSCCOc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO2S/c22-19(14-24-7-6-23-18-4-2-1-3-5-18)21-20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-14H2,(H,21,22)
InChIKeyNAKKUKUJKRDGDG-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502168
[2-(1-adamantylamino)-2-oxoethyl] 2-phenoxyacetate
CID 5158793
N-(1-adamantyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495720
N-(1-adamantyl)-2-(2-hydroxyphenoxy)acetamide
CID 78773695
[2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653449
N-(1-adamantylmethyl)-3-phenoxypropanamide
CID 26202952
N-(1-adamantyl)-2-(2-phenylphenoxy)acetamide
CID 7732550
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19581490
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 9347687
N-(1-adamantyl)-4-(2-aminophenoxy)butanamide
CID 84555980
tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84557446

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide (CID 3768957) is N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide is O=C(CSCCOc1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide?
The InChIKey is NAKKUKUJKRDGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c22-19(14-24-7-6-23-18-4-2-1-3-5-18)21-20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-14H2,(H,21,22).
What are the key properties of N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide?
N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide has a molecular weight of 345.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide is sourced from PubChem (CID 3768957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).