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

C19H19FN2O3S2 — CID 5267327

IUPAC5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
SMILESO=S(=O)(c1ccc(F)cc1)c1nc(-c2cccs2)oc1N1CCCCCC1
InChIInChI=1S/C19H19FN2O3S2/c20-14-7-9-15(10-8-14)27(23,24)18-19(22-11-3-1-2-4-12-22)25-17(21-18)16-6-5-13-26-16/h5-10,13H,1-4,11-12H2
InChIKeyUCMYFNDVJZYPBP-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.76
Rot. Bonds4

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

5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole (PubChem CID 5267327) has the molecular formula C19H19FN2O3S2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
PubChem CID5267327
Molecular FormulaC19H19FN2O3S2
Molecular Weight406.50 g/mol
Exact Mass406.08
IUPAC Name5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
SMILESO=S(=O)(c1ccc(F)cc1)c1nc(-c2cccs2)oc1N1CCCCCC1
InChIInChI=1S/C19H19FN2O3S2/c20-14-7-9-15(10-8-14)27(23,24)18-19(22-11-3-1-2-4-12-22)25-17(21-18)16-6-5-13-26-16/h5-10,13H,1-4,11-12H2
InChIKeyUCMYFNDVJZYPBP-UHFFFAOYSA-N
XLogP4.76
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
CID 5267348
4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
CID 5267221
4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
CID 5267500
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18825898
(4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone
CID 53045073
4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole
CID 172898275
4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824750
[4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 53045035
[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 51045432
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18825915
5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2139834
2-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18890231

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole (CID 5267327) is 5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole is O=S(=O)(c1ccc(F)cc1)c1nc(-c2cccs2)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is UCMYFNDVJZYPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S2/c20-14-7-9-15(10-8-14)27(23,24)18-19(22-11-3-1-2-4-12-22)25-17(21-18)16-6-5-13-26-16/h5-10,13H,1-4,11-12H2.
What are the key properties of 5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole?
5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 406.50 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 5267327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).