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

C22H23FN2O3S — CID 2139834

IUPAC5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CCCCCC2)cc1
InChIInChI=1S/C22H23FN2O3S/c1-16-10-12-17(13-11-16)29(26,27)21-22(25-14-6-2-3-7-15-25)28-20(24-21)18-8-4-5-9-19(18)23/h4-5,8-13H,2-3,6-7,14-15H2,1H3
InChIKeyCFDOYMBDNORCRV-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.00
Rot. Bonds4

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

5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (PubChem CID 2139834) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
PubChem CID2139834
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CCCCCC2)cc1
InChIInChI=1S/C22H23FN2O3S/c1-16-10-12-17(13-11-16)29(26,27)21-22(25-14-6-2-3-7-15-25)28-20(24-21)18-8-4-5-9-19(18)23/h4-5,8-13H,2-3,6-7,14-15H2,1H3
InChIKeyCFDOYMBDNORCRV-UHFFFAOYSA-N
XLogP5.00
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 4825667
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18826769
2-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18890231
5-(4-ethylpiperidin-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18826788
4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,3-oxazole
CID 18826888
4-[2-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]morpholine
CID 1154472
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole
CID 2139826
2-(2-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18890240
5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18890366
4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-(2-fluorophenyl)-1,3-oxazole
CID 18826940
5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole
CID 1316588

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (CID 2139834) is 5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CCCCCC2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The InChIKey is CFDOYMBDNORCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-16-10-12-17(13-11-16)29(26,27)21-22(25-14-6-2-3-7-15-25)28-20(24-21)18-8-4-5-9-19(18)23/h4-5,8-13H,2-3,6-7,14-15H2,1H3.
What are the key properties of 5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole has a molecular weight of 414.50 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 2139834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).