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

C20H19ClN4O5S — CID 4176371

IUPAC2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H19ClN4O5S/c1-28-15-8-4-14(5-9-15)23-18(27)12-31-20-25-24-19(30-20)10-22-17(26)11-29-16-6-2-13(21)3-7-16/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyQUGXIIDVVIMTCR-UHFFFAOYSA-N
MW462.92 g/mol
LogP3.16
Rot. Bonds10

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

2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (PubChem CID 4176371) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
PubChem CID4176371
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H19ClN4O5S/c1-28-15-8-4-14(5-9-15)23-18(27)12-31-20-25-24-19(30-20)10-22-17(26)11-29-16-6-2-13(21)3-7-16/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyQUGXIIDVVIMTCR-UHFFFAOYSA-N
XLogP3.16
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 53.16
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-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (CID 4176371) is 2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The InChIKey is QUGXIIDVVIMTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c1-28-15-8-4-14(5-9-15)23-18(27)12-31-20-25-24-19(30-20)10-22-17(26)11-29-16-6-2-13(21)3-7-16/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide has a molecular weight of 462.92 g/mol, XLogP of 3.16, 10 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-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 4176371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).