N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C21H26N2O3S — CID 55339372

IUPACN-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1cccc(CNC(=O)C(CCSC)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C21H26N2O3S/c1-15-6-4-8-17(12-15)20(24)23-19(10-11-27-3)21(25)22-14-16-7-5-9-18(13-16)26-2/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyIIYWUWICEIRVIO-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.17
Rot. Bonds9

About N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55339372) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55339372
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1cccc(CNC(=O)C(CCSC)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C21H26N2O3S/c1-15-6-4-8-17(12-15)20(24)23-19(10-11-27-3)21(25)22-14-16-7-5-9-18(13-16)26-2/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyIIYWUWICEIRVIO-UHFFFAOYSA-N
XLogP3.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide with MolForge

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Related Compounds

N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 8833312
(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 34146017
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
CID 124738135
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 2650026
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55339372) is N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is COc1cccc(CNC(=O)C(CCSC)NC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is IIYWUWICEIRVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-6-4-8-17(12-15)20(24)23-19(10-11-27-3)21(25)22-14-16-7-5-9-18(13-16)26-2/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 386.52 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55339372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).