2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole

C21H20ClF2N3O3S — CID 53084971

IUPAC2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H20ClF2N3O3S/c1-14-19(25-21(30-14)15-3-2-4-16(22)11-15)13-26-7-9-27(10-8-26)31(28,29)20-12-17(23)5-6-18(20)24/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHROIAARLCVFTHC-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.09
Rot. Bonds5

About 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole

2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 53084971) has the molecular formula C21H20ClF2N3O3S and a molecular weight of 467.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID53084971
Molecular FormulaC21H20ClF2N3O3S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC Name2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H20ClF2N3O3S/c1-14-19(25-21(30-14)15-3-2-4-16(22)11-15)13-26-7-9-27(10-8-26)31(28,29)20-12-17(23)5-6-18(20)24/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHROIAARLCVFTHC-UHFFFAOYSA-N
XLogP4.09
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-4-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084970
4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084878
2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084974
2-(3-chlorophenyl)-4-[[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084976
4-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084969
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310
4-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053502
[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanamine
CID 56760461
4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53084876
4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole
CID 42415863
N-(4-chlorophenyl)-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazine-1-carboxamide
CID 46364592
5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole (CID 53084971) is 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole is Cc1oc(-c2cccc(Cl)c2)nc1CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is HROIAARLCVFTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3S/c1-14-19(25-21(30-14)15-3-2-4-16(22)11-15)13-26-7-9-27(10-8-26)31(28,29)20-12-17(23)5-6-18(20)24/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 467.93 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 53084971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).