N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide

C21H23N5O5S2 — CID 43811926

About N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide

N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 43811926) has the molecular formula C21H23N5O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide
• PubChem CID: 43811926
• Molecular Formula: C21H23N5O5S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.11
• IUPAC Name: N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide
• SMILES: CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)c1
• InChI: InChI=1S/C21H23N5O5S2/c1-3-18(27)22-16-6-5-7-17(12-16)23-19(28)13-32-21-25-24-20(31-21)14-8-10-15(11-9-14)26-33(29,30)4-2/h5-12,26H,3-4,13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: QTRKQINAZDAJEB-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 143.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide?

The IUPAC name of N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide (CID 43811926) is N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide.

What is the SMILES notation for N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide?

The canonical SMILES for N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide is CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)c1.

What is the InChIKey of N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide?

The InChIKey is QTRKQINAZDAJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S2/c1-3-18(27)22-16-6-5-7-17(12-16)23-19(28)13-32-21-25-24-20(31-21)14-8-10-15(11-9-14)26-33(29,30)4-2/h5-12,26H,3-4,13H2,1-2H3,(H,22,27)(H,23,28).

What are the key properties of N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide?

N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 489.58 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 43811926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).