2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone

C21H22N2O2S — CID 90608361

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C21H22N2O2S/c24-20(15-26-21-22-18-11-4-5-12-19(18)25-21)23-13-7-6-10-17(14-23)16-8-2-1-3-9-16/h1-5,8-9,11-12,17H,6-7,10,13-15H2
InChIKeyPBNSNUATRDMKEV-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.72
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone (PubChem CID 90608361) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
PubChem CID90608361
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C21H22N2O2S/c24-20(15-26-21-22-18-11-4-5-12-19(18)25-21)23-13-7-6-10-17(14-23)16-8-2-1-3-9-16/h1-5,8-9,11-12,17H,6-7,10,13-15H2
InChIKeyPBNSNUATRDMKEV-UHFFFAOYSA-N
XLogP4.72
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 99873258
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
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118776934
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122259243
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587773
methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate
CID 9006325
2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
CID 90608480

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone (CID 90608361) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone is O=C(CSc1nc2ccccc2o1)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone?
The InChIKey is PBNSNUATRDMKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-20(15-26-21-22-18-11-4-5-12-19(18)25-21)23-13-7-6-10-17(14-23)16-8-2-1-3-9-16/h1-5,8-9,11-12,17H,6-7,10,13-15H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone has a molecular weight of 366.49 g/mol, XLogP of 4.72, 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-(3-phenylazepan-1-yl)ethanone is sourced from PubChem (CID 90608361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).