(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

C30H27Cl2FN4O4 — CID 23598920

IUPAC(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
SMILESO[C@H](COc1ccc2oc(-c3cccc(F)c3)nc2c1)CN1CCN(Cc2cc(-c3c(Cl)cccc3Cl)no2)CC1
InChIInChI=1S/C30H27Cl2FN4O4/c31-24-5-2-6-25(32)29(24)27-15-23(41-35-27)17-37-11-9-36(10-12-37)16-21(38)18-39-22-7-8-28-26(14-22)34-30(40-28)19-3-1-4-20(33)13-19/h1-8,13-15,21,38H,9-12,16-18H2/t21-/m0/s1
InChIKeyYNDPDTKBVLEWBW-NRFANRHFSA-N
MW597.47 g/mol
LogP6.15
Rot. Bonds9

About (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

(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 (PubChem CID 23598920) has the molecular formula C30H27Cl2FN4O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23598920
Molecular FormulaC30H27Cl2FN4O4
Molecular Weight597.47 g/mol
Exact Mass596.14
IUPAC Name(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
SMILESO[C@H](COc1ccc2oc(-c3cccc(F)c3)nc2c1)CN1CCN(Cc2cc(-c3c(Cl)cccc3Cl)no2)CC1
InChIInChI=1S/C30H27Cl2FN4O4/c31-24-5-2-6-25(32)29(24)27-15-23(41-35-27)17-37-11-9-36(10-12-37)16-21(38)18-39-22-7-8-28-26(14-22)34-30(40-28)19-3-1-4-20(33)13-19/h1-8,13-15,21,38H,9-12,16-18H2/t21-/m0/s1
InChIKeyYNDPDTKBVLEWBW-NRFANRHFSA-N
XLogP6.15
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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

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
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-phenylethyl]acetamide
CID 90856752
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
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
(2R)-1-(4-chlorophenoxy)-3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 66550775
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
(2R)-1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10481086
(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 7189282
2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 91682473
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@H](COc1ccc2oc(-c3cccc(F)c3)nc2c1)CN1CCN(Cc2cc(-c3c(Cl)cccc3Cl)no2)CC1.
What is the InChIKey of (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?
The InChIKey is YNDPDTKBVLEWBW-NRFANRHFSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4/c31-24-5-2-6-25(32)29(24)27-15-23(41-35-27)17-37-11-9-36(10-12-37)16-21(38)18-39-22-7-8-28-26(14-22)34-30(40-28)19-3-1-4-20(33)13-19/h1-8,13-15,21,38H,9-12,16-18H2/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 597.47 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23598920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).