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

C19H17ClN4O4S — CID 3237698

IUPACN-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccccc2)o1
InChIInChI=1S/C19H17ClN4O4S/c20-13-6-8-15(9-7-13)27-11-16(25)21-10-18-23-24-19(28-18)29-12-17(26)22-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyFQDMLRXRXIHJIG-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.15
Rot. Bonds9

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

N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 3237698) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide
PubChem CID3237698
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccccc2)o1
InChIInChI=1S/C19H17ClN4O4S/c20-13-6-8-15(9-7-13)27-11-16(25)21-10-18-23-24-19(28-18)29-12-17(26)22-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyFQDMLRXRXIHJIG-UHFFFAOYSA-N
XLogP3.15
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide (CID 3237698) is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccccc2)o1.
What is the InChIKey of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is FQDMLRXRXIHJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c20-13-6-8-15(9-7-13)27-11-16(25)21-10-18-23-24-19(28-18)29-12-17(26)22-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,22,26).
What are the key properties of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide?
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 432.89 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 3237698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).