N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine

C25H33FN2OS — CID 10646209

IUPACN-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1ccc(CSCCNC[C@H]2[C@@H](c3ccc(F)cc3)C[C@@H]3CC[C@H]2N3C)cc1
InChIInChI=1S/C25H33FN2OS/c1-28-21-9-12-25(28)24(23(15-21)19-5-7-20(26)8-6-19)16-27-13-14-30-17-18-3-10-22(29-2)11-4-18/h3-8,10-11,21,23-25,27H,9,12-17H2,1-2H3/t21-,23+,24-,25+/m0/s1
InChIKeyMMMQPTFMICHKBX-UHRQBARKSA-N
MW428.62 g/mol
LogP4.92
Rot. Bonds9

About N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine

N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (PubChem CID 10646209) has the molecular formula C25H33FN2OS and a molecular weight of 428.62 g/mol. Its IUPAC name is N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
PubChem CID10646209
Molecular FormulaC25H33FN2OS
Molecular Weight428.62 g/mol
Exact Mass428.23
IUPAC NameN-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1ccc(CSCCNC[C@H]2[C@@H](c3ccc(F)cc3)C[C@@H]3CC[C@H]2N3C)cc1
InChIInChI=1S/C25H33FN2OS/c1-28-21-9-12-25(28)24(23(15-21)19-5-7-20(26)8-6-19)16-27-13-14-30-17-18-3-10-22(29-2)11-4-18/h3-8,10-11,21,23-25,27H,9,12-17H2,1-2H3/t21-,23+,24-,25+/m0/s1
InChIKeyMMMQPTFMICHKBX-UHRQBARKSA-N
XLogP4.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The IUPAC name of N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (CID 10646209) is N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The canonical SMILES for N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is COc1ccc(CSCCNC[C@H]2[C@@H](c3ccc(F)cc3)C[C@@H]3CC[C@H]2N3C)cc1.
What is the InChIKey of N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The InChIKey is MMMQPTFMICHKBX-UHRQBARKSA-N. The full InChI is InChI=1S/C25H33FN2OS/c1-28-21-9-12-25(28)24(23(15-21)19-5-7-20(26)8-6-19)16-27-13-14-30-17-18-3-10-22(29-2)11-4-18/h3-8,10-11,21,23-25,27H,9,12-17H2,1-2H3/t21-,23+,24-,25+/m0/s1.
What are the key properties of N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine has a molecular weight of 428.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 10646209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).