5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole

C21H22FN3O3S — CID 20958962

IUPAC5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
SMILESCc1ncc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2)o1
InChIInChI=1S/C21H22FN3O3S/c1-15-7-8-17(20-14-23-16(2)28-20)13-21(15)29(26,27)25-11-9-24(10-12-25)19-6-4-3-5-18(19)22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKFPMPESZRUFABU-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.61
Rot. Bonds4

About 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole

5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole (PubChem CID 20958962) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
PubChem CID20958962
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
SMILESCc1ncc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2)o1
InChIInChI=1S/C21H22FN3O3S/c1-15-7-8-17(20-14-23-16(2)28-20)13-21(15)29(26,27)25-11-9-24(10-12-25)19-6-4-3-5-18(19)22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKFPMPESZRUFABU-UHFFFAOYSA-N
XLogP3.61
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-2-methyl-1,3-oxazole
CID 20959028
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
CID 20958920
5-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-oxazole
CID 20958910
5-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 20958802
5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-3-methyl-1,2-oxazole
CID 20934947
2-cyclopropyl-5-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole
CID 20959137
(1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135120650
(3aS,7aS)-2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92888474
4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole
CID 53117991
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one
CID 53054083
2-cyclopropyl-5-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]-1,3-oxazole
CID 20959140
1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonyl-4-(2-fluorophenyl)piperazine
CID 42284613

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole?
The IUPAC name of 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole (CID 20958962) is 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole is Cc1ncc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2)o1.
What is the InChIKey of 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole?
The InChIKey is KFPMPESZRUFABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-15-7-8-17(20-14-23-16(2)28-20)13-21(15)29(26,27)25-11-9-24(10-12-25)19-6-4-3-5-18(19)22/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole?
5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole has a molecular weight of 415.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 20958962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).