Ml385

C₂₉H₂₅N₃O₄SCAS 846557-71-9511.60 g/mol

Open in Covalent MOL file

Acetal Amide Ether

Properties

Molecular formula: C₂₉H₂₅N₃O₄S
Molar mass: 511.60 g/mol
Exact mass: 511.1566 Da
logP: 5.54Crippen estimate
Polar surface area: 80.8 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

846557-71-9

SMILES

CC1=CC=CC=C1C(=O)N2CCC3=C2C=CC(=C3)C4=C(SC(=N4)NC(=O)CC5=CC6=C(C=C5)OCO6)C

InChIKey

LINHYWKZVCNAMQ-UHFFFAOYSA-N

InChI

InChI=1S/C29H25N3O4S/c1-17-5-3-4-6-22(17)28(34)32-12-11-20-15-21(8-9-23(20)32)27-18(2)37-29(31-27)30-26(33)14-19-7-10-24-25(13-19)36-16-35-24/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,30,31,33)

Weigh it out

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Work with Ml385

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Methylenedioxyphenylpropan-2-one4676-39-531 % similar 5-Dehydro tolvaptan137973-76-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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