3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide

C25H37N3O2S — CID 42837286

About 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide

3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 42837286) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
• PubChem CID: 42837286
• Molecular Formula: C25H37N3O2S
• Molecular Weight: 443.66 g/mol
• Exact Mass: 443.26
• IUPAC Name: 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
• SMILES: CC(C)CC(=O)N(CCN1CCCC1)Cc1csc(COc2ccccc2C(C)C)n1
• InChI: InChI=1S/C25H37N3O2S/c1-19(2)15-25(29)28(14-13-27-11-7-8-12-27)16-21-18-31-24(26-21)17-30-23-10-6-5-9-22(23)20(3)4/h5-6,9-10,18-20H,7-8,11-17H2,1-4H3
• InChIKey: AJBTXMVQTWVXTB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?

The IUPAC name of 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 42837286) is 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide.

What is the SMILES notation for 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?

The canonical SMILES for 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide is CC(C)CC(=O)N(CCN1CCCC1)Cc1csc(COc2ccccc2C(C)C)n1.

What is the InChIKey of 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?

The InChIKey is AJBTXMVQTWVXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-19(2)15-25(29)28(14-13-27-11-7-8-12-27)16-21-18-31-24(26-21)17-30-23-10-6-5-9-22(23)20(3)4/h5-6,9-10,18-20H,7-8,11-17H2,1-4H3.

What are the key properties of 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?

3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 443.66 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 42837286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).