1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine

C20H23FN2O3S — CID 135228571

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine
SMILESFc1ccc(C2CSC[C@@H](COCNCc3ccc4c(c3)OCO4)N2)cc1
InChIInChI=1S/C20H23FN2O3S/c21-16-4-2-15(3-5-16)18-11-27-10-17(23-18)9-24-12-22-8-14-1-6-19-20(7-14)26-13-25-19/h1-7,17-18,22-23H,8-13H2/t17-,18?/m1/s1
InChIKeyOLUFVHXHAJYNOB-QNSVNVJESA-N
MW390.48 g/mol
LogP3.06
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine (PubChem CID 135228571) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine
PubChem CID135228571
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine
SMILESFc1ccc(C2CSC[C@@H](COCNCc3ccc4c(c3)OCO4)N2)cc1
InChIInChI=1S/C20H23FN2O3S/c21-16-4-2-15(3-5-16)18-11-27-10-17(23-18)9-24-12-22-8-14-1-6-19-20(7-14)26-13-25-19/h1-7,17-18,22-23H,8-13H2/t17-,18?/m1/s1
InChIKeyOLUFVHXHAJYNOB-QNSVNVJESA-N
XLogP3.06
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate
CID 146252860
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine
CID 125433404
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine (CID 135228571) is 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine is Fc1ccc(C2CSC[C@@H](COCNCc3ccc4c(c3)OCO4)N2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine?
The InChIKey is OLUFVHXHAJYNOB-QNSVNVJESA-N. The full InChI is InChI=1S/C20H23FN2O3S/c21-16-4-2-15(3-5-16)18-11-27-10-17(23-18)9-24-12-22-8-14-1-6-19-20(7-14)26-13-25-19/h1-7,17-18,22-23H,8-13H2/t17-,18?/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine has a molecular weight of 390.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[(3R)-5-(4-fluorophenyl)thiomorpholin-3-yl]methoxymethyl]methanamine is sourced from PubChem (CID 135228571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).