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

C21H21ClN4O6S — CID 3237102

IUPAC2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1
InChIInChI=1S/C21H21ClN4O6S/c1-29-15-7-8-16(17(9-15)30-2)24-19(28)12-33-21-26-25-20(32-21)10-23-18(27)11-31-14-5-3-13(22)4-6-14/h3-9H,10-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyZAKYCQCVKIRTES-UHFFFAOYSA-N
MW492.94 g/mol
LogP3.17
Rot. Bonds11

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

2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (PubChem CID 3237102) has the molecular formula C21H21ClN4O6S and a molecular weight of 492.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
PubChem CID3237102
Molecular FormulaC21H21ClN4O6S
Molecular Weight492.94 g/mol
Exact Mass492.09
IUPAC Name2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1
InChIInChI=1S/C21H21ClN4O6S/c1-29-15-7-8-16(17(9-15)30-2)24-19(28)12-33-21-26-25-20(32-21)10-23-18(27)11-31-14-5-3-13(22)4-6-14/h3-9H,10-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyZAKYCQCVKIRTES-UHFFFAOYSA-N
XLogP3.17
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (CID 3237102) is 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The InChIKey is ZAKYCQCVKIRTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6S/c1-29-15-7-8-16(17(9-15)30-2)24-19(28)12-33-21-26-25-20(32-21)10-23-18(27)11-31-14-5-3-13(22)4-6-14/h3-9H,10-12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide has a molecular weight of 492.94 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 3237102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).