2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide

C20H25ClN4O4S — CID 3244733

IUPAC2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESCCC1CCCCN1C(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H25ClN4O4S/c1-2-15-5-3-4-10-25(15)19(27)13-30-20-24-23-18(29-20)11-22-17(26)12-28-16-8-6-14(21)7-9-16/h6-9,15H,2-5,10-13H2,1H3,(H,22,26)
InChIKeyGFFFSSXPQGJZQB-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.30
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (PubChem CID 3244733) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
PubChem CID3244733
Molecular FormulaC20H25ClN4O4S
Molecular Weight452.96 g/mol
Exact Mass452.13
IUPAC Name2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESCCC1CCCCN1C(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H25ClN4O4S/c1-2-15-5-3-4-10-25(15)19(27)13-30-20-24-23-18(29-20)11-22-17(26)12-28-16-8-6-14(21)7-9-16/h6-9,15H,2-5,10-13H2,1H3,(H,22,26)
InChIKeyGFFFSSXPQGJZQB-UHFFFAOYSA-N
XLogP3.30
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (CID 3244733) is 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The InChIKey is GFFFSSXPQGJZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c1-2-15-5-3-4-10-25(15)19(27)13-30-20-24-23-18(29-20)11-22-17(26)12-28-16-8-6-14(21)7-9-16/h6-9,15H,2-5,10-13H2,1H3,(H,22,26).
What are the key properties of 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide has a molecular weight of 452.96 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 3244733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).