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

C21H22FN3O3S — CID 4825667

IUPAC2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CCN(C)CC2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-15-7-9-16(10-8-15)29(26,27)20-21(25-13-11-24(2)12-14-25)28-19(23-20)17-5-3-4-6-18(17)22/h3-10H,11-14H2,1-2H3
InChIKeyRXKFZIGKZZIBNY-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.37
Rot. Bonds4

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

2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (PubChem CID 4825667) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
PubChem CID4825667
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CCN(C)CC2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-15-7-9-16(10-8-15)29(26,27)20-21(25-13-11-24(2)12-14-25)28-19(23-20)17-5-3-4-6-18(17)22/h3-10H,11-14H2,1-2H3
InChIKeyRXKFZIGKZZIBNY-UHFFFAOYSA-N
XLogP3.37
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The IUPAC name of 2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (CID 4825667) is 2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.
What is the SMILES notation for 2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The canonical SMILES for 2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CCN(C)CC2)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The InChIKey is RXKFZIGKZZIBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-15-7-9-16(10-8-15)29(26,27)20-21(25-13-11-24(2)12-14-25)28-19(23-20)17-5-3-4-6-18(17)22/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole has a molecular weight of 415.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is sourced from PubChem (CID 4825667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).