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

C23H28N6O3S2 — CID 19633412

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

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19633412) has the molecular formula C23H28N6O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19633412
• Molecular Formula: C23H28N6O3S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1
• InChI: InChI=1S/C23H28N6O3S2/c1-3-13-29-19(14-32-18-11-9-17(31-2)10-12-18)25-28-23(29)33-15-20(30)24-22-27-26-21(34-22)16-7-5-4-6-8-16/h3,9-12,16H,1,4-8,13-15H2,2H3,(H,24,27,30)
• InChIKey: UNOFQQZBGUDQGH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19633412) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1.

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

The InChIKey is UNOFQQZBGUDQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S2/c1-3-13-29-19(14-32-18-11-9-17(31-2)10-12-18)25-28-23(29)33-15-20(30)24-22-27-26-21(34-22)16-7-5-4-6-8-16/h3,9-12,16H,1,4-8,13-15H2,2H3,(H,24,27,30).

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

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 500.65 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19633412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).