2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide

C26H31N3O2S2 — CID 16899567

About 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide

2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide (PubChem CID 16899567) has the molecular formula C26H31N3O2S2 and a molecular weight of 481.69 g/mol. Its IUPAC name is 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide
• PubChem CID: 16899567
• Molecular Formula: C26H31N3O2S2
• Molecular Weight: 481.69 g/mol
• Exact Mass: 481.19
• IUPAC Name: 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide
• SMILES: CC1CC(NC(=O)Cc2csc(SCC(=O)Nc3cccc4ccccc34)n2)CC(C)(C)C1
• InChI: InChI=1S/C26H31N3O2S2/c1-17-11-19(14-26(2,3)13-17)27-23(30)12-20-15-32-25(28-20)33-16-24(31)29-22-10-6-8-18-7-4-5-9-21(18)22/h4-10,15,17,19H,11-14,16H2,1-3H3,(H,27,30)(H,29,31)
• InChIKey: WXQMJWBESWYVPG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide?

The IUPAC name of 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide (CID 16899567) is 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide.

What is the SMILES notation for 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide?

The canonical SMILES for 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide is CC1CC(NC(=O)Cc2csc(SCC(=O)Nc3cccc4ccccc34)n2)CC(C)(C)C1.

What is the InChIKey of 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide?

The InChIKey is WXQMJWBESWYVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S2/c1-17-11-19(14-26(2,3)13-17)27-23(30)12-20-15-32-25(28-20)33-16-24(31)29-22-10-6-8-18-7-4-5-9-21(18)22/h4-10,15,17,19H,11-14,16H2,1-3H3,(H,27,30)(H,29,31).

What are the key properties of 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide?

2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide has a molecular weight of 481.69 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide is sourced from PubChem (CID 16899567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).