2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C23H27N3OS — CID 4824746

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 4824746) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
• PubChem CID: 4824746
• Molecular Formula: C23H27N3OS
• Molecular Weight: 393.56 g/mol
• Exact Mass: 393.19
• IUPAC Name: 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
• SMILES: Cc1cccc(C(C)C)c1NC(=O)CN1CCCC1c1nc2ccccc2s1
• InChI: InChI=1S/C23H27N3OS/c1-15(2)17-9-6-8-16(3)22(17)25-21(27)14-26-13-7-11-19(26)23-24-18-10-4-5-12-20(18)28-23/h4-6,8-10,12,15,19H,7,11,13-14H2,1-3H3,(H,25,27)
• InChIKey: GSYMFLWENIQIDX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 4824746) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is Cc1cccc(C(C)C)c1NC(=O)CN1CCCC1c1nc2ccccc2s1.

What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The InChIKey is GSYMFLWENIQIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-15(2)17-9-6-8-16(3)22(17)25-21(27)14-26-13-7-11-19(26)23-24-18-10-4-5-12-20(18)28-23/h4-6,8-10,12,15,19H,7,11,13-14H2,1-3H3,(H,25,27).

What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 393.56 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 4824746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).