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

C22H25ClN6O2S2 — CID 17304995

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

2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 17304995) has the molecular formula C22H25ClN6O2S2 and a molecular weight of 505.07 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)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-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 17304995
• Molecular Formula: C22H25ClN6O2S2
• Molecular Weight: 505.07 g/mol
• Exact Mass: 504.12
• IUPAC Name: 2-[[5-[(2-chlorophenoxy)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(COc2ccccc2Cl)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1
• InChI: InChI=1S/C22H25ClN6O2S2/c1-2-12-29-18(13-31-17-11-7-6-10-16(17)23)25-28-22(29)32-14-19(30)24-21-27-26-20(33-21)15-8-4-3-5-9-15/h2,6-7,10-11,15H,1,3-5,8-9,12-14H2,(H,24,27,30)
• InChIKey: IYECCIACBOXPHO-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.07
LogP ≤ 5	5.33
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-[(2-chlorophenoxy)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-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide (CID 17304995) is 2-[[5-[(2-chlorophenoxy)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-[(2-chlorophenoxy)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-[(2-chlorophenoxy)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(COc2ccccc2Cl)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1.

What is the InChIKey of 2-[[5-[(2-chlorophenoxy)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 IYECCIACBOXPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2S2/c1-2-12-29-18(13-31-17-11-7-6-10-16(17)23)25-28-22(29)32-14-19(30)24-21-27-26-20(33-21)15-8-4-3-5-9-15/h2,6-7,10-11,15H,1,3-5,8-9,12-14H2,(H,24,27,30).

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

2-[[5-[(2-chlorophenoxy)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 505.07 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chlorophenoxy)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 17304995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).