3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol

C25H24N4O5S — CID 135456021

IUPAC3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol
SMILESOc1ccc2c(N3CCN(C[C@@H](O)COc4cccc(-c5noc6ccsc56)c4)CC3)noc2c1
InChIInChI=1S/C25H24N4O5S/c30-17-4-5-20-22(13-17)34-27-25(20)29-9-7-28(8-10-29)14-18(31)15-32-19-3-1-2-16(12-19)23-24-21(33-26-23)6-11-35-24/h1-6,11-13,18,30-31H,7-10,14-15H2/t18-/m1/s1
InChIKeyWQVQDRKOLOLIOJ-GOSISDBHSA-N
MW492.56 g/mol
LogP3.96
Rot. Bonds7

About 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol

3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol (PubChem CID 135456021) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol
PubChem CID135456021
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol
SMILESOc1ccc2c(N3CCN(C[C@@H](O)COc4cccc(-c5noc6ccsc56)c4)CC3)noc2c1
InChIInChI=1S/C25H24N4O5S/c30-17-4-5-20-22(13-17)34-27-25(20)29-9-7-28(8-10-29)14-18(31)15-32-19-3-1-2-16(12-19)23-24-21(33-26-23)6-11-35-24/h1-6,11-13,18,30-31H,7-10,14-15H2/t18-/m1/s1
InChIKeyWQVQDRKOLOLIOJ-GOSISDBHSA-N
XLogP3.96
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol with MolForge

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Related Compounds

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
CID 58720284
(2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
CID 134308590
(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol
CID 58928272
(2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 69418548
1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol
CID 142050358
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
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1-(4-phenylphenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 51312086
1-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895566
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol chloride
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1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
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4-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]piperazin-1-yl]phenol
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(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol
CID 70037857

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol?
The IUPAC name of 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol (CID 135456021) is 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol.
What is the SMILES notation for 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol?
The canonical SMILES for 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol is Oc1ccc2c(N3CCN(C[C@@H](O)COc4cccc(-c5noc6ccsc56)c4)CC3)noc2c1.
What is the InChIKey of 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol?
The InChIKey is WQVQDRKOLOLIOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24N4O5S/c30-17-4-5-20-22(13-17)34-27-25(20)29-9-7-28(8-10-29)14-18(31)15-32-19-3-1-2-16(12-19)23-24-21(33-26-23)6-11-35-24/h1-6,11-13,18,30-31H,7-10,14-15H2/t18-/m1/s1.
What are the key properties of 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol?
3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol has a molecular weight of 492.56 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol is sourced from PubChem (CID 135456021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).