2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone

C22H23N3O5S2 — CID 55366524

IUPAC2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)o2)c1
InChIInChI=1S/C22H23N3O5S2/c1-15-5-3-7-18(11-15)29-13-21-23-24-22(30-21)31-14-20(26)17-8-9-19-16(12-17)6-4-10-25(19)32(2,27)28/h3,5,7-9,11-12H,4,6,10,13-14H2,1-2H3
InChIKeyQBHZPNIJQOZDMF-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.64
Rot. Bonds8

About 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone

2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone (PubChem CID 55366524) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
PubChem CID55366524
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)o2)c1
InChIInChI=1S/C22H23N3O5S2/c1-15-5-3-7-18(11-15)29-13-21-23-24-22(30-21)31-14-20(26)17-8-9-19-16(12-17)6-4-10-25(19)32(2,27)28/h3,5,7-9,11-12H,4,6,10,13-14H2,1-2H3
InChIKeyQBHZPNIJQOZDMF-UHFFFAOYSA-N
XLogP3.64
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone with MolForge

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Related Compounds

N-[4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 2562739
1-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 7612174
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 864816
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
N-cyclooctyl-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 84602597
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 40772318
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7611774
N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55448689
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 34533074
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7611839
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 1155287
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7612863

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
The IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone (CID 55366524) is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone.
What is the SMILES notation for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
The canonical SMILES for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone is Cc1cccc(OCc2nnc(SCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)o2)c1.
What is the InChIKey of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
The InChIKey is QBHZPNIJQOZDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-15-5-3-7-18(11-15)29-13-21-23-24-22(30-21)31-14-20(26)17-8-9-19-16(12-17)6-4-10-25(19)32(2,27)28/h3,5,7-9,11-12H,4,6,10,13-14H2,1-2H3.
What are the key properties of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone has a molecular weight of 473.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone is sourced from PubChem (CID 55366524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).