2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C21H23NO2S — CID 40754553

IUPAC2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(CSC1CCCC1)N1c2ccccc2OC[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO2S/c23-21(15-25-17-10-4-5-11-17)22-18-12-6-7-13-20(18)24-14-19(22)16-8-2-1-3-9-16/h1-3,6-9,12-13,17,19H,4-5,10-11,14-15H2/t19-/m0/s1
InChIKeyXUMXGYKUXLTLJF-IBGZPJMESA-N
MW353.49 g/mol
LogP4.83
Rot. Bonds4

About 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 40754553) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID40754553
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(CSC1CCCC1)N1c2ccccc2OC[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO2S/c23-21(15-25-17-10-4-5-11-17)22-18-12-6-7-13-20(18)24-14-19(22)16-8-2-1-3-9-16/h1-3,6-9,12-13,17,19H,4-5,10-11,14-15H2/t19-/m0/s1
InChIKeyXUMXGYKUXLTLJF-IBGZPJMESA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846
2-(2-bromophenyl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 18272208
2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 18192066
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41215320
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 29440268
2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41183874
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9348724
methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050169
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40949982
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] furan-2-carboxylate
CID 40734673

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 40754553) is 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is O=C(CSC1CCCC1)N1c2ccccc2OC[C@H]1c1ccccc1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is XUMXGYKUXLTLJF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO2S/c23-21(15-25-17-10-4-5-11-17)22-18-12-6-7-13-20(18)24-14-19(22)16-8-2-1-3-9-16/h1-3,6-9,12-13,17,19H,4-5,10-11,14-15H2/t19-/m0/s1.
What are the key properties of 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 353.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 40754553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).