2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole

C22H24FN3O4S — CID 18826180

IUPAC2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(C)CC3)o2)cc1
InChIInChI=1S/C22H24FN3O4S/c1-3-29-18-8-4-16(5-9-18)20-24-21(22(30-20)26-14-12-25(2)13-15-26)31(27,28)19-10-6-17(23)7-11-19/h4-11H,3,12-15H2,1-2H3
InChIKeyDRKCBBOWYVXPBA-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.46
Rot. Bonds6

About 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole

2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (PubChem CID 18826180) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
PubChem CID18826180
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(C)CC3)o2)cc1
InChIInChI=1S/C22H24FN3O4S/c1-3-29-18-8-4-16(5-9-18)20-24-21(22(30-20)26-14-12-25(2)13-15-26)31(27,28)19-10-6-17(23)7-11-19/h4-11H,3,12-15H2,1-2H3
InChIKeyDRKCBBOWYVXPBA-UHFFFAOYSA-N
XLogP3.46
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18825915
5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
CID 18890536
4-[4-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]morpholine
CID 18826217
4-[4-(4-ethoxyphenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]morpholine
CID 18890469
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
CID 18827069
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18825898
1-[4-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 18826265
2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,3-oxazol-5-amine
CID 18826177
5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18825236
1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045447
5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(2-methoxyphenyl)-1,3-oxazole
CID 18890569
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2964756

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The IUPAC name of 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (CID 18826180) is 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is CCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(C)CC3)o2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The InChIKey is DRKCBBOWYVXPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-3-29-18-8-4-16(5-9-18)20-24-21(22(30-20)26-14-12-25(2)13-15-26)31(27,28)19-10-6-17(23)7-11-19/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole has a molecular weight of 445.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is sourced from PubChem (CID 18826180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).