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

C21H21ClN4O5S — CID 3240185

IUPAC2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H21ClN4O5S/c1-2-29-17-6-4-3-5-16(17)24-19(28)13-32-21-26-25-20(31-21)11-23-18(27)12-30-15-9-7-14(22)8-10-15/h3-10H,2,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyYTGUYXTWSJQGAV-UHFFFAOYSA-N
MW476.94 g/mol
LogP3.55
Rot. Bonds11

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

2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (PubChem CID 3240185) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
PubChem CID3240185
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Name2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H21ClN4O5S/c1-2-29-17-6-4-3-5-16(17)24-19(28)13-32-21-26-25-20(31-21)11-23-18(27)12-30-15-9-7-14(22)8-10-15/h3-10H,2,11-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyYTGUYXTWSJQGAV-UHFFFAOYSA-N
XLogP3.55
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (CID 3240185) is 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The InChIKey is YTGUYXTWSJQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-2-29-17-6-4-3-5-16(17)24-19(28)13-32-21-26-25-20(31-21)11-23-18(27)12-30-15-9-7-14(22)8-10-15/h3-10H,2,11-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide has a molecular weight of 476.94 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 3240185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).