N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

C24H32N2O2S — CID 18907430

IUPACN-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C24H32N2O2S/c1-7-21(23(28)26-20-13-16(2)11-12-17(20)3)29-19-10-8-9-18(14-19)25-22(27)15-24(4,5)6/h8-14,21H,7,15H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyADBYBKWETHEULX-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.19
Rot. Bonds7

About N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 18907430) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID18907430
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC NameN-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C24H32N2O2S/c1-7-21(23(28)26-20-13-16(2)11-12-17(20)3)29-19-10-8-9-18(14-19)25-22(27)15-24(4,5)6/h8-14,21H,7,15H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyADBYBKWETHEULX-UHFFFAOYSA-N
XLogP6.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907417
2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide
CID 18907475
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907461
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methylphenyl)butanamide
CID 18901086
2-(3-acetamidophenyl)sulfanyl-N-(2-methylphenyl)butanamide
CID 18901098
3,3-dimethyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907506
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906565
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900613
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908005

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 18907430) is N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is ADBYBKWETHEULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-7-21(23(28)26-20-13-16(2)11-12-17(20)3)29-19-10-8-9-18(14-19)25-22(27)15-24(4,5)6/h8-14,21H,7,15H2,1-6H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 412.60 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18907430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).