2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone

C21H21FN2O2S — CID 99873258

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O2S/c22-17-10-8-15(9-11-17)16-5-3-4-12-24(13-16)20(25)14-27-21-23-18-6-1-2-7-19(18)26-21/h1-2,6-11,16H,3-5,12-14H2/t16-/m1/s1
InChIKeyPXGPRIBMZAZWMH-MRXNPFEDSA-N
MW384.48 g/mol
LogP4.86
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone (PubChem CID 99873258) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone
PubChem CID99873258
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O2S/c22-17-10-8-15(9-11-17)16-5-3-4-12-24(13-16)20(25)14-27-21-23-18-6-1-2-7-19(18)26-21/h1-2,6-11,16H,3-5,12-14H2/t16-/m1/s1
InChIKeyPXGPRIBMZAZWMH-MRXNPFEDSA-N
XLogP4.86
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006320
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006318
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118776934
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122259243
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587773
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate
CID 9006325

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone (CID 99873258) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1CCCC[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
The InChIKey is PXGPRIBMZAZWMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c22-17-10-8-15(9-11-17)16-5-3-4-12-24(13-16)20(25)14-27-21-23-18-6-1-2-7-19(18)26-21/h1-2,6-11,16H,3-5,12-14H2/t16-/m1/s1.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 99873258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).