3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide

C21H19N5O3S — CID 50810096

IUPAC3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
SMILESCc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4ccccc4)n3)o2)cc1
InChIInChI=1S/C21H19N5O3S/c1-14-7-9-15(10-8-14)20-24-25-21(28-20)30-13-17-23-19(29-26-17)12-11-18(27)22-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyAJEPOINDWCOHLE-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.29
Rot. Bonds8

About 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide

3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide (PubChem CID 50810096) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
PubChem CID50810096
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
SMILESCc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4ccccc4)n3)o2)cc1
InChIInChI=1S/C21H19N5O3S/c1-14-7-9-15(10-8-14)20-24-25-21(28-20)30-13-17-23-19(29-26-17)12-11-18(27)22-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyAJEPOINDWCOHLE-UHFFFAOYSA-N
XLogP4.29
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide?
The IUPAC name of 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide (CID 50810096) is 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide is Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4ccccc4)n3)o2)cc1.
What is the InChIKey of 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide?
The InChIKey is AJEPOINDWCOHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-14-7-9-15(10-8-14)20-24-25-21(28-20)30-13-17-23-19(29-26-17)12-11-18(27)22-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,27).
What are the key properties of 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide?
3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide has a molecular weight of 421.48 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide is sourced from PubChem (CID 50810096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).