N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide

C25H26N2O3S — CID 18903542

IUPACN-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C)ccc3C)c2)cc1
InChIInChI=1S/C25H26N2O3S/c1-16-8-9-17(2)23(14-16)27-24(28)18(3)31-22-7-5-6-20(15-22)26-25(29)19-10-12-21(30-4)13-11-19/h5-15,18H,1-4H3,(H,26,29)(H,27,28)
InChIKeyRYGGDNRKOSDVNZ-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.68
Rot. Bonds7

About N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18903542) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18903542
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C)ccc3C)c2)cc1
InChIInChI=1S/C25H26N2O3S/c1-16-8-9-17(2)23(14-16)27-24(28)18(3)31-22-7-5-6-20(15-22)26-25(29)19-10-12-21(30-4)13-11-19/h5-15,18H,1-4H3,(H,26,29)(H,27,28)
InChIKeyRYGGDNRKOSDVNZ-UHFFFAOYSA-N
XLogP5.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903534
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044
N-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906732
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906422
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908142
N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
CID 18906978
N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903470
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316847
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide (CID 18903542) is N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C)ccc3C)c2)cc1.
What is the InChIKey of N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is RYGGDNRKOSDVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-16-8-9-17(2)23(14-16)27-24(28)18(3)31-22-7-5-6-20(15-22)26-25(29)19-10-12-21(30-4)13-11-19/h5-15,18H,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]-4-methoxybenzamide?
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 434.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18903542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).