2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone

C18H21N3O3S — CID 90637393

IUPAC2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone
SMILESCOc1cncc(OC2CCN(C(=O)CSCc3ccccc3)C2)n1
InChIInChI=1S/C18H21N3O3S/c1-23-16-9-19-10-17(20-16)24-15-7-8-21(11-15)18(22)13-25-12-14-5-3-2-4-6-14/h2-6,9-10,15H,7-8,11-13H2,1H3
InChIKeyAIMFTLXSWGLCCV-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.40
Rot. Bonds7

About 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone

2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone (PubChem CID 90637393) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone
PubChem CID90637393
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone
SMILESCOc1cncc(OC2CCN(C(=O)CSCc3ccccc3)C2)n1
InChIInChI=1S/C18H21N3O3S/c1-23-16-9-19-10-17(20-16)24-15-7-8-21(11-15)18(22)13-25-12-14-5-3-2-4-6-14/h2-6,9-10,15H,7-8,11-13H2,1H3
InChIKeyAIMFTLXSWGLCCV-UHFFFAOYSA-N
XLogP2.40
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90637305
N-benzyl-3-(6-methoxypyrazin-2-yl)oxypyrrolidine-1-carboxamide
CID 90637578
2-(2-fluorophenoxy)-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 90637391
2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129355253
2-cyclohexyl-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 100613496
(2-ethoxyphenyl)-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100613636
1-[(3R)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-ylethanone
CID 100656722
1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90637306
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90637267
2-benzylsulfanyl-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255775
1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90637390
3-[2-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 90637532

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone (CID 90637393) is 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone is COc1cncc(OC2CCN(C(=O)CSCc3ccccc3)C2)n1.
What is the InChIKey of 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone?
The InChIKey is AIMFTLXSWGLCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-23-16-9-19-10-17(20-16)24-15-7-8-21(11-15)18(22)13-25-12-14-5-3-2-4-6-14/h2-6,9-10,15H,7-8,11-13H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone?
2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone has a molecular weight of 359.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90637393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).