4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide

C23H25FN4O4S — CID 46352770

IUPAC4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)o2)cc1
InChIInChI=1S/C23H25FN4O4S/c1-16-21(26-23(32-16)18-5-3-17(4-6-18)22(29)25-2)15-27-11-13-28(14-12-27)33(30,31)20-9-7-19(24)8-10-20/h3-10H,11-15H2,1-2H3,(H,25,29)
InChIKeyBCSBHWCCMWKOEU-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.66
Rot. Bonds6

About 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide

4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide (PubChem CID 46352770) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide
PubChem CID46352770
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)o2)cc1
InChIInChI=1S/C23H25FN4O4S/c1-16-21(26-23(32-16)18-5-3-17(4-6-18)22(29)25-2)15-27-11-13-28(14-12-27)33(30,31)20-9-7-19(24)8-10-20/h3-10H,11-15H2,1-2H3,(H,25,29)
InChIKeyBCSBHWCCMWKOEU-UHFFFAOYSA-N
XLogP2.66
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{2-[ethyl(phenyl)amino]ethyl}-1-{[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
CID 3238586
1-[[2-(4-ethylphenyl)-5-methyl-4-oxazolyl]methyl]-N-[(2-methoxyphenyl)methyl]-4-piperidinecarboxamide
CID 3236520
N-[(3R,4S)-1-(benzenesulfonyl)-4-[[(3S)-piperidin-3-yl]carbamoyl]pyrrolidin-3-yl]-2-(2-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxamide
CID 156011750
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)acetamide
CID 3236439
N-{3-[cyclohexyl(methyl)amino]propyl}-2-({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3238711
N-[2-(dipropylamino)ethyl]-2-({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}sulfinyl)acetamide
CID 3241591
N-[2-(diethylamino)ethyl]-2-({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}sulfinyl)acetamide
CID 3243327
2-{[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-[(4-fluorophenyl)methyl]acetamide
CID 3331006
2-{[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-(2-phenylethyl)acetamide
CID 5075479
N-(2-methoxyethyl)-2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanesulfonyl}acetamide
CID 5307093
2-{[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-YL]methanesulfonyl}-N-(2-methylcyclohexyl)acetamide
CID 5307283
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
CID 5307829

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide (CID 46352770) is 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)o2)cc1.
What is the InChIKey of 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide?
The InChIKey is BCSBHWCCMWKOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-16-21(26-23(32-16)18-5-3-17(4-6-18)22(29)25-2)15-27-11-13-28(14-12-27)33(30,31)20-9-7-19(24)8-10-20/h3-10H,11-15H2,1-2H3,(H,25,29).
What are the key properties of 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide?
4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide has a molecular weight of 472.54 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide is sourced from PubChem (CID 46352770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).