N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide

C25H26N2O2S — CID 18906422

IUPACN-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccccc3C)c2)c1
InChIInChI=1S/C25H26N2O2S/c1-16-12-13-18(3)23(14-16)27-24(28)19(4)30-21-10-7-9-20(15-21)26-25(29)22-11-6-5-8-17(22)2/h5-15,19H,1-4H3,(H,26,29)(H,27,28)
InChIKeyIBZVGSBBBZLWIN-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.98
Rot. Bonds6

About N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide

N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 18906422) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
PubChem CID18906422
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC NameN-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccccc3C)c2)c1
InChIInChI=1S/C25H26N2O2S/c1-16-12-13-18(3)23(14-16)27-24(28)19(4)30-21-10-7-9-20(15-21)26-25(29)22-11-6-5-8-17(22)2/h5-15,19H,1-4H3,(H,26,29)(H,27,28)
InChIKeyIBZVGSBBBZLWIN-UHFFFAOYSA-N
XLogP5.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 19298827
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906417
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903542
3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18903876
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044
(E)-4-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896714
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906565
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 18902390
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316847
2-methyl-N-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900370

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (CID 18906422) is N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is Cc1ccc(C)c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccccc3C)c2)c1.
What is the InChIKey of N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is IBZVGSBBBZLWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-16-12-13-18(3)23(14-16)27-24(28)19(4)30-21-10-7-9-20(15-21)26-25(29)22-11-6-5-8-17(22)2/h5-15,19H,1-4H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 418.56 g/mol, XLogP of 5.98, 6 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-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 18906422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).