2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C21H25N5O2S2 — CID 5275488

About 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 5275488) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 5275488
• Molecular Formula: C21H25N5O2S2
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.14
• IUPAC Name: 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CC(Oc1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C1CCCCC1
• InChI: InChI=1S/C21H25N5O2S2/c1-15(28-17-10-6-3-7-11-17)19-24-25-21(26(19)16-8-4-2-5-9-16)30-14-18(27)23-20-22-12-13-29-20/h3,6-7,10-13,15-16H,2,4-5,8-9,14H2,1H3,(H,22,23,27)
• InChIKey: NUWMQSBNFDJEFH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 5275488) is 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CC(Oc1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C1CCCCC1.

What is the InChIKey of 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is NUWMQSBNFDJEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-15(28-17-10-6-3-7-11-17)19-24-25-21(26(19)16-8-4-2-5-9-16)30-14-18(27)23-20-22-12-13-29-20/h3,6-7,10-13,15-16H,2,4-5,8-9,14H2,1H3,(H,22,23,27).

What are the key properties of 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 443.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 5275488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).