2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide

C23H27ClN6O2S2 — CID 17302462

About 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 17302462) has the molecular formula C23H27ClN6O2S2 and a molecular weight of 519.10 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 17302462
• Molecular Formula: C23H27ClN6O2S2
• Molecular Weight: 519.10 g/mol
• Exact Mass: 518.13
• IUPAC Name: 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: C=CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1
• InChI: InChI=1S/C23H27ClN6O2S2/c1-3-11-30-19(13-32-18-10-9-17(24)12-15(18)2)26-29-23(30)33-14-20(31)25-22-28-27-21(34-22)16-7-5-4-6-8-16/h3,9-10,12,16H,1,4-8,11,13-14H2,2H3,(H,25,28,31)
• InChIKey: HUMSZULSLRZEPP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.10
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide (CID 17302462) is 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1.

What is the InChIKey of 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is HUMSZULSLRZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2S2/c1-3-11-30-19(13-32-18-10-9-17(24)12-15(18)2)26-29-23(30)33-14-20(31)25-22-28-27-21(34-22)16-7-5-4-6-8-16/h3,9-10,12,16H,1,4-8,11,13-14H2,2H3,(H,25,28,31).

What are the key properties of 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 519.10 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 17302462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).