(2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol

C21H19FN2O3S — CID 67012144

IUPAC(2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol
SMILESO[C@H](CNCc1ccsc1)COc1cccc(-c2onc3cc(F)ccc23)c1
InChIInChI=1S/C21H19FN2O3S/c22-16-4-5-19-20(9-16)24-27-21(19)15-2-1-3-18(8-15)26-12-17(25)11-23-10-14-6-7-28-13-14/h1-9,13,17,23,25H,10-12H2/t17-/m1/s1
InChIKeyIHRVYFCNEGUMMD-QGZVFWFLSA-N
MW398.46 g/mol
LogP4.22
Rot. Bonds8

About (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol

(2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol (PubChem CID 67012144) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol
PubChem CID67012144
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name(2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol
SMILESO[C@H](CNCc1ccsc1)COc1cccc(-c2onc3cc(F)ccc23)c1
InChIInChI=1S/C21H19FN2O3S/c22-16-4-5-19-20(9-16)24-27-21(19)15-2-1-3-18(8-15)26-12-17(25)11-23-10-14-6-7-28-13-14/h1-9,13,17,23,25H,10-12H2/t17-/m1/s1
InChIKeyIHRVYFCNEGUMMD-QGZVFWFLSA-N
XLogP4.22
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 67013598
(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 70110835
1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol
CID 142050358
(2R)-1-phenoxy-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]propan-2-ol
CID 95264639
1-ethoxy-3-(thiophen-3-ylmethylamino)propan-2-ol
CID 63931946
1-(3-ethylphenoxy)-3-(1,2-oxazol-5-ylmethylamino)propan-2-ol
CID 106417544
1-(4-fluorophenoxy)-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729279
(2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 67013286
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 70110272
1-[(2,5-difluorophenyl)methylamino]-3-(3-methylphenoxy)propan-2-ol
CID 110906225
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632284
N-[2-(3-fluorophenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 55093367

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol (CID 67012144) is (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol is O[C@H](CNCc1ccsc1)COc1cccc(-c2onc3cc(F)ccc23)c1.
What is the InChIKey of (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol?
The InChIKey is IHRVYFCNEGUMMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c22-16-4-5-19-20(9-16)24-27-21(19)15-2-1-3-18(8-15)26-12-17(25)11-23-10-14-6-7-28-13-14/h1-9,13,17,23,25H,10-12H2/t17-/m1/s1.
What are the key properties of (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol?
(2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol has a molecular weight of 398.46 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol is sourced from PubChem (CID 67012144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).