N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide

C26H22N4O3S — CID 86655392

About N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide

N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide (PubChem CID 86655392) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
• PubChem CID: 86655392
• Molecular Formula: C26H22N4O3S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.14
• IUPAC Name: N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
• SMILES: CC(=O)Nc1nc2ccc(Oc3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc2s1
• InChI: InChI=1S/C26H22N4O3S/c1-16(31)28-25-30-22-11-10-21(14-23(22)34-25)33-20-9-5-8-19(13-20)29-24(32)17-6-4-7-18(12-17)26(2,3)15-27/h4-14H,1-3H3,(H,29,32)(H,28,30,31)
• InChIKey: FBBLKKJDFLGGOE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?

The IUPAC name of N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide (CID 86655392) is N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide.

What is the SMILES notation for N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?

The canonical SMILES for N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide is CC(=O)Nc1nc2ccc(Oc3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc2s1.

What is the InChIKey of N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?

The InChIKey is FBBLKKJDFLGGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-16(31)28-25-30-22-11-10-21(14-23(22)34-25)33-20-9-5-8-19(13-20)29-24(32)17-6-4-7-18(12-17)26(2,3)15-27/h4-14H,1-3H3,(H,29,32)(H,28,30,31).

What are the key properties of N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?

N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide has a molecular weight of 470.55 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide is sourced from PubChem (CID 86655392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).