N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide

C21H26N2O3S — CID 78810376

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C21H26N2O3S/c1-14(26-16-11-9-15(10-12-16)21(2,3)4)20(25)23-17-7-5-6-8-18(17)27-13-19(22)24/h5-12,14H,13H2,1-4H3,(H2,22,24)(H,23,25)
InChIKeyDDBSCLWERZXCNS-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.97
Rot. Bonds7

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide (PubChem CID 78810376) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide
PubChem CID78810376
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C21H26N2O3S/c1-14(26-16-11-9-15(10-12-16)21(2,3)4)20(25)23-17-7-5-6-8-18(17)27-13-19(22)24/h5-12,14H,13H2,1-4H3,(H2,22,24)(H,23,25)
InChIKeyDDBSCLWERZXCNS-UHFFFAOYSA-N
XLogP3.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-tert-butylphenoxy)-N-(2-ethylsulfanylphenyl)propanamide
CID 38005426
2-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]benzamide
CID 2216687
N-(2-ethylsulfanylphenyl)-2-phenoxypropanamide
CID 132650139
(2R)-N-(2-ethylsulfanylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 28568404
N-(2-benzoylphenyl)-2-(4-tert-butylphenoxy)propanamide
CID 132661546
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide
CID 62727753
N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride
CID 120604424
2-(4-tert-butylphenoxy)-N-[2-(dimethylsulfamoyl)phenyl]propanamide
CID 55984335
4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide
CID 80543338
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide
CID 65225017
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984850
2-(4-methylphenoxy)-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 18196102

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide (CID 78810376) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1SCC(N)=O.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide?
The InChIKey is DDBSCLWERZXCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14(26-16-11-9-15(10-12-16)21(2,3)4)20(25)23-17-7-5-6-8-18(17)27-13-19(22)24/h5-12,14H,13H2,1-4H3,(H2,22,24)(H,23,25).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide has a molecular weight of 386.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide is sourced from PubChem (CID 78810376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).