2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide

C25H29N3O2S2 — CID 52827023

About 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide (PubChem CID 52827023) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide
• PubChem CID: 52827023
• Molecular Formula: C25H29N3O2S2
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.17
• IUPAC Name: 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide
• SMILES: Cc1ccc(OCc2nc(CC(=O)Nc3ccc(CN4CCSCC4)cc3C)cs2)cc1
• InChI: InChI=1S/C25H29N3O2S2/c1-18-3-6-22(7-4-18)30-16-25-26-21(17-32-25)14-24(29)27-23-8-5-20(13-19(23)2)15-28-9-11-31-12-10-28/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,27,29)
• InChIKey: MYRPNVWNBJJLKV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide (CID 52827023) is 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide is Cc1ccc(OCc2nc(CC(=O)Nc3ccc(CN4CCSCC4)cc3C)cs2)cc1.

What is the InChIKey of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide?

The InChIKey is MYRPNVWNBJJLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-18-3-6-22(7-4-18)30-16-25-26-21(17-32-25)14-24(29)27-23-8-5-20(13-19(23)2)15-28-9-11-31-12-10-28/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,27,29).

What are the key properties of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide?

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide has a molecular weight of 467.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 52827023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).