2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C26H33N5O4S — CID 43884338

About 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43884338) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43884338
• Molecular Formula: C26H33N5O4S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: COc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C(C)C)cc1
• InChI: InChI=1S/C26H33N5O4S/c1-18(2)31-25(19(3)35-23-11-9-22(33-4)10-12-23)28-29-26(31)36-17-24(32)27-20-5-7-21(8-6-20)30-13-15-34-16-14-30/h5-12,18-19H,13-17H2,1-4H3,(H,27,32)
• InChIKey: RVZDHABHULHMMN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 43884338) is 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is COc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C(C)C)cc1.

What is the InChIKey of 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is RVZDHABHULHMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-18(2)31-25(19(3)35-23-11-9-22(33-4)10-12-23)28-29-26(31)36-17-24(32)27-20-5-7-21(8-6-20)30-13-15-34-16-14-30/h5-12,18-19H,13-17H2,1-4H3,(H,27,32).

What are the key properties of 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 511.65 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43884338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).