N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide

C28H23N5O5S — CID 50915015

About N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide

N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide (PubChem CID 50915015) has the molecular formula C28H23N5O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide
• PubChem CID: 50915015
• Molecular Formula: C28H23N5O5S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide
• SMILES: Cc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4nc5ccccc5s4)c3)cc2)o1
• InChI: InChI=1S/C28H23N5O5S/c1-16-31-32-26(36-16)17-7-9-19(10-8-17)37-20-13-18(14-21(15-20)38-23-11-12-33(2)27(23)35)25(34)30-28-29-22-5-3-4-6-24(22)39-28/h3-10,13-15,23H,11-12H2,1-2H3,(H,29,30,34)
• InChIKey: TWRZFZVZPXCGSJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 119.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide (CID 50915015) is N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide is Cc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4nc5ccccc5s4)c3)cc2)o1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide?

The InChIKey is TWRZFZVZPXCGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5S/c1-16-31-32-26(36-16)17-7-9-19(10-8-17)37-20-13-18(14-21(15-20)38-23-11-12-33(2)27(23)35)25(34)30-28-29-22-5-3-4-6-24(22)39-28/h3-10,13-15,23H,11-12H2,1-2H3,(H,29,30,34).

What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide?

N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide has a molecular weight of 541.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide is sourced from PubChem (CID 50915015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).