1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C23H31FN2O3S — CID 45246605

IUPAC1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCc2cc(F)ccc2C)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C23H31FN2O3S/c1-17-3-5-20(24)12-19(17)14-25-13-18-4-6-22(23(11-18)28-2)29-16-21(27)15-26-7-9-30-10-8-26/h3-6,11-12,21,25,27H,7-10,13-16H2,1-2H3
InChIKeyYCVCVMKNNDRDDT-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.22
Rot. Bonds10

About 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45246605) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45246605
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCc2cc(F)ccc2C)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C23H31FN2O3S/c1-17-3-5-20(24)12-19(17)14-25-13-18-4-6-22(23(11-18)28-2)29-16-21(27)15-26-7-9-30-10-8-26/h3-6,11-12,21,25,27H,7-10,13-16H2,1-2H3
InChIKeyYCVCVMKNNDRDDT-UHFFFAOYSA-N
XLogP3.22
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

1-[3-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45172860
(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29216360
1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45238272
1-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45230519
(2R)-1-[5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42244130
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29024130
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
(2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42197241
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
(2R)-1-[4-[[2-(furan-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 26412645
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45246605) is 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CNCc2cc(F)ccc2C)ccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is YCVCVMKNNDRDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-17-3-5-20(24)12-19(17)14-25-13-18-4-6-22(23(11-18)28-2)29-16-21(27)15-26-7-9-30-10-8-26/h3-6,11-12,21,25,27H,7-10,13-16H2,1-2H3.
What are the key properties of 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 434.58 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45246605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).