N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide

C19H21N3O5S3 — CID 55448689

About N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 55448689) has the molecular formula C19H21N3O5S3 and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
• PubChem CID: 55448689
• Molecular Formula: C19H21N3O5S3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.06
• IUPAC Name: N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
• SMILES: Cc1cccc(OCc2nnc(SCC(=O)c3ccc(CCNS(C)(=O)=O)s3)o2)c1
• InChI: InChI=1S/C19H21N3O5S3/c1-13-4-3-5-14(10-13)26-11-18-21-22-19(27-18)28-12-16(23)17-7-6-15(29-17)8-9-20-30(2,24)25/h3-7,10,20H,8-9,11-12H2,1-2H3
• InChIKey: DIWHBOPJQCHRFQ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 111.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 55448689) is N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide is Cc1cccc(OCc2nnc(SCC(=O)c3ccc(CCNS(C)(=O)=O)s3)o2)c1.

What is the InChIKey of N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?

The InChIKey is DIWHBOPJQCHRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S3/c1-13-4-3-5-14(10-13)26-11-18-21-22-19(27-18)28-12-16(23)17-7-6-15(29-17)8-9-20-30(2,24)25/h3-7,10,20H,8-9,11-12H2,1-2H3.

What are the key properties of N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?

N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 55448689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).