1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol

C31H31FN4O5 — CID 22064113

IUPAC1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1-c1cc(CN2CCN(CC(O)COc3ccc4oc(-c5ccc(F)cc5)nc4c3)CC2)on1
InChIInChI=1S/C31H31FN4O5/c1-38-29-5-3-2-4-26(29)27-17-25(41-34-27)19-36-14-12-35(13-15-36)18-23(37)20-39-24-10-11-30-28(16-24)33-31(40-30)21-6-8-22(32)9-7-21/h2-11,16-17,23,37H,12-15,18-20H2,1H3
InChIKeyJBQYLDVKVZWAQV-UHFFFAOYSA-N
MW558.61 g/mol
LogP4.86
Rot. Bonds10

About 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol

1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 22064113) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
PubChem CID22064113
Molecular FormulaC31H31FN4O5
Molecular Weight558.61 g/mol
Exact Mass558.23
IUPAC Name1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1-c1cc(CN2CCN(CC(O)COc3ccc4oc(-c5ccc(F)cc5)nc4c3)CC2)on1
InChIInChI=1S/C31H31FN4O5/c1-38-29-5-3-2-4-26(29)27-17-25(41-34-27)19-36-14-12-35(13-15-36)18-23(37)20-39-24-10-11-30-28(16-24)33-31(40-30)21-6-8-22(32)9-7-21/h2-11,16-17,23,37H,12-15,18-20H2,1H3
InChIKeyJBQYLDVKVZWAQV-UHFFFAOYSA-N
XLogP4.86
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[4-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]propan-2-ol
CID 23598920
2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 90856752
1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 22064167
2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 91267308
1-[4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895568
(2R)-1-[4-[[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10323032
2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 69222051
N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 69221629
1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol
CID 22064251
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 69221795
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
CID 24617569
1-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 67637838

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (CID 22064113) is 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is COc1ccccc1-c1cc(CN2CCN(CC(O)COc3ccc4oc(-c5ccc(F)cc5)nc4c3)CC2)on1.
What is the InChIKey of 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is JBQYLDVKVZWAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-38-29-5-3-2-4-26(29)27-17-25(41-34-27)19-36-14-12-35(13-15-36)18-23(37)20-39-24-10-11-30-28(16-24)33-31(40-30)21-6-8-22(32)9-7-21/h2-11,16-17,23,37H,12-15,18-20H2,1H3.
What are the key properties of 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?
1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 558.61 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]oxy]-3-[4-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 22064113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).