2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C23H24ClN3O5S — CID 55400033

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C23H24ClN3O5S/c1-29-17-9-10-20(30-2)18(12-17)19-4-3-11-27(19)22(28)14-33-23-26-25-21(32-23)13-31-16-7-5-15(24)6-8-16/h5-10,12,19H,3-4,11,13-14H2,1-2H3
InChIKeyDJUFGYGOZHQSOE-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.78
Rot. Bonds9

About 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 55400033) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID55400033
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C23H24ClN3O5S/c1-29-17-9-10-20(30-2)18(12-17)19-4-3-11-27(19)22(28)14-33-23-26-25-21(32-23)13-31-16-7-5-15(24)6-8-16/h5-10,12,19H,3-4,11,13-14H2,1-2H3
InChIKeyDJUFGYGOZHQSOE-UHFFFAOYSA-N
XLogP4.78
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25414271
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25414273
1-(azepan-1-yl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3631317
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 43033070
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2155842
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8636358
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8809493
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17411645
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 40792057
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 41139091

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 55400033) is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(OC)c(C2CCCN2C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is DJUFGYGOZHQSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-29-17-9-10-20(30-2)18(12-17)19-4-3-11-27(19)22(28)14-33-23-26-25-21(32-23)13-31-16-7-5-15(24)6-8-16/h5-10,12,19H,3-4,11,13-14H2,1-2H3.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 489.98 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 55400033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).