1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone

C19H23FN2O4S — CID 5308900

IUPAC1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCCCCC1
InChIInChI=1S/C19H23FN2O4S/c1-14-17(21-19(26-14)15-8-4-5-9-16(15)20)12-27(24,25)13-18(23)22-10-6-2-3-7-11-22/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyCHUQJDFSVUWZNV-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.11
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone

1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone (PubChem CID 5308900) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
PubChem CID5308900
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCCCCC1
InChIInChI=1S/C19H23FN2O4S/c1-14-17(21-19(26-14)15-8-4-5-9-16(15)20)12-27(24,25)13-18(23)22-10-6-2-3-7-11-22/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyCHUQJDFSVUWZNV-UHFFFAOYSA-N
XLogP3.11
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone (CID 5308900) is 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone is Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The InChIKey is CHUQJDFSVUWZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-14-17(21-19(26-14)15-8-4-5-9-16(15)20)12-27(24,25)13-18(23)22-10-6-2-3-7-11-22/h4-5,8-9H,2-3,6-7,10-13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone has a molecular weight of 394.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone is sourced from PubChem (CID 5308900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).