N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C21H25FN2O4S — CID 43062435

IUPACN-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4S/c1-27-19-6-4-3-5-17(19)20(25)24-18(11-14-29-2)21(26)23-12-13-28-16-9-7-15(22)8-10-16/h3-10,18H,11-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXAUCIFJJBGEYRW-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.88
Rot. Bonds11

About N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 43062435) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID43062435
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC NameN-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4S/c1-27-19-6-4-3-5-17(19)20(25)24-18(11-14-29-2)21(26)23-12-13-28-16-9-7-15(22)8-10-16/h3-10,18H,11-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXAUCIFJJBGEYRW-UHFFFAOYSA-N
XLogP2.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 43062598
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]butan-2-yl]benzamide
CID 49208295
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001783
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7304186

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 43062435) is N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NCCOc1ccc(F)cc1.
What is the InChIKey of N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is XAUCIFJJBGEYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-27-19-6-4-3-5-17(19)20(25)24-18(11-14-29-2)21(26)23-12-13-28-16-9-7-15(22)8-10-16/h3-10,18H,11-14H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 420.51 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 43062435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).