chempirical

Rotigotine

C19H25NOSCAS 99755-59-6315.48 g/mol

Open in Covalent MOL file
NSOH
PhenolTertiary amine

Properties

Molecular formula
C19H25NOS
Molar mass
315.48 g/mol
Exact mass
315.1657 Da
logP
4.27Crippen estimate
Polar surface area
23.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
99755-59-6
SMILES
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey
KFQYTPMOWPVWEJ-INIZCTEOSA-N
InChI
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1

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Names and synonyms

14 names · show all
  • 1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, (6S)-
  • 1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, (S)-
  • (6S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol
  • (-)-N 0437
  • N 0923
  • SPM 962
  • Neupro
  • (S)-6-[Propyl[2-(thiophen-2-yl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-ol
  • (S)-(-)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol
  • (S)-(-)-Rotigotine
  • (S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-naphth-1-ol
  • (6S)-6-[Propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
  • 1-Naphthalenol 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, (6S)-
  • Leganto

Work with Rotigotine

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

Rotigotine hydrochloride125572-93-294 % similar 2-Propylthiophene1551-27-539 % similar 2-Butylthiophene1455-20-537 % similar 2-Pentylthiophene4861-58-937 % similar 2-Hexylthiophene18794-77-936 % similar 2-Octylthiophene880-36-436 % similar 4-Indanol1641-41-433 % similar 2-Propylphenol644-35-933 % similar

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

Same formula

5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol92206-54-7

Elsewhere

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