2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide

C23H18N4O4S — CID 137408467

About 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 137408467) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 137408467
• Molecular Formula: C23H18N4O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.10
• IUPAC Name: 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc2sc(NC(=O)Cc3ccc(Oc4ncccc4C#N)c(OC)c3)nc2c1
• InChI: InChI=1S/C23H18N4O4S/c1-29-16-6-8-20-17(12-16)26-23(32-20)27-21(28)11-14-5-7-18(19(10-14)30-2)31-22-15(13-24)4-3-9-25-22/h3-10,12H,11H2,1-2H3,(H,26,27,28)
• InChIKey: PFOMVKBVWFRHHR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 137408467) is 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2sc(NC(=O)Cc3ccc(Oc4ncccc4C#N)c(OC)c3)nc2c1.

What is the InChIKey of 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is PFOMVKBVWFRHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-29-16-6-8-20-17(12-16)26-23(32-20)27-21(28)11-14-5-7-18(19(10-14)30-2)31-22-15(13-24)4-3-9-25-22/h3-10,12H,11H2,1-2H3,(H,26,27,28).

What are the key properties of 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?

2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 446.49 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 137408467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).