2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide

C33H33N5O7S2 — CID 90056795

About 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide

2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide (PubChem CID 90056795) has the molecular formula C33H33N5O7S2 and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide
• PubChem CID: 90056795
• Molecular Formula: C33H33N5O7S2
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.18
• IUPAC Name: 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide
• SMILES: CC(O)CNC(=O)Cc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
• InChI: InChI=1S/C33H33N5O7S2/c1-21(39)19-34-28(40)18-29-36-37-31(45-29)30(47(42,43)20-22-5-3-2-4-6-22)32-35-26-12-11-25(17-27(26)46-32)23-7-9-24(10-8-23)33(41)38-13-15-44-16-14-38/h2-12,17,21,30,39H,13-16,18-20H2,1H3,(H,34,40)
• InChIKey: BNWJDWVUMYINST-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 164.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide?

The IUPAC name of 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide (CID 90056795) is 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide.

What is the SMILES notation for 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide?

The canonical SMILES for 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide is CC(O)CNC(=O)Cc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1.

What is the InChIKey of 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide?

The InChIKey is BNWJDWVUMYINST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O7S2/c1-21(39)19-34-28(40)18-29-36-37-31(45-29)30(47(42,43)20-22-5-3-2-4-6-22)32-35-26-12-11-25(17-27(26)46-32)23-7-9-24(10-8-23)33(41)38-13-15-44-16-14-38/h2-12,17,21,30,39H,13-16,18-20H2,1H3,(H,34,40).

What are the key properties of 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide?

2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide has a molecular weight of 675.79 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-hydroxypropyl)acetamide is sourced from PubChem (CID 90056795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).