2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

C12H13ClN4O2S — CID 936761

IUPAC2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESNCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIInChI=1S/C12H13ClN4O2S/c13-8-2-1-3-9(6-8)15-10(18)7-20-12-17-16-11(19-12)4-5-14/h1-3,6H,4-5,7,14H2,(H,15,18)
InChIKeyXRHSXEHUJRWDAY-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.96
Rot. Bonds6

About 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 936761) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID936761
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESNCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIInChI=1S/C12H13ClN4O2S/c13-8-2-1-3-9(6-8)15-10(18)7-20-12-17-16-11(19-12)4-5-14/h1-3,6H,4-5,7,14H2,(H,15,18)
InChIKeyXRHSXEHUJRWDAY-UHFFFAOYSA-N
XLogP1.96
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 936761) is 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is NCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1.
What is the InChIKey of 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is XRHSXEHUJRWDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c13-8-2-1-3-9(6-8)15-10(18)7-20-12-17-16-11(19-12)4-5-14/h1-3,6H,4-5,7,14H2,(H,15,18).
What are the key properties of 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 312.78 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 936761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).