N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C23H30N2O3S — CID 42997971

IUPACN-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCCCCc1ccc(NC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-4-8-18-11-13-19(14-12-18)24-23(27)21(15-16-29-2)25-22(26)17-28-20-9-6-5-7-10-20/h5-7,9-14,21H,3-4,8,15-17H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyZHAIMKVKNQWYIR-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.28
Rot. Bonds12

About N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 42997971) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID42997971
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCCCCc1ccc(NC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-4-8-18-11-13-19(14-12-18)24-23(27)21(15-16-29-2)25-22(26)17-28-20-9-6-5-7-10-20/h5-7,9-14,21H,3-4,8,15-17H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyZHAIMKVKNQWYIR-UHFFFAOYSA-N
XLogP4.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
N-(5-acetamido-2-fluorophenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55551210
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 55619442
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(1,3-thiazol-2-yl)butanamide
CID 40972842
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 42997971) is N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CCCCc1ccc(NC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is ZHAIMKVKNQWYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-4-8-18-11-13-19(14-12-18)24-23(27)21(15-16-29-2)25-22(26)17-28-20-9-6-5-7-10-20/h5-7,9-14,21H,3-4,8,15-17H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 414.57 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 42997971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).