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

C23H24N6OS3 — CID 19723578

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

2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 19723578) has the molecular formula C23H24N6OS3 and a molecular weight of 496.69 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-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-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 19723578
• Molecular Formula: C23H24N6OS3
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1csc2ccccc12
• InChI: InChI=1S/C23H24N6OS3/c1-2-12-29-20(17-13-31-18-11-7-6-10-16(17)18)25-28-23(29)32-14-19(30)24-22-27-26-21(33-22)15-8-4-3-5-9-15/h2,6-7,10-11,13,15H,1,3-5,8-9,12,14H2,(H,24,27,30)
• InChIKey: RJBATMJYIDHMJN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	5.98
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-(1-benzothiophen-3-yl)-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-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide (CID 19723578) is 2-[[5-(1-benzothiophen-3-yl)-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-(1-benzothiophen-3-yl)-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-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1csc2ccccc12.

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

The InChIKey is RJBATMJYIDHMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS3/c1-2-12-29-20(17-13-31-18-11-7-6-10-16(17)18)25-28-23(29)32-14-19(30)24-22-27-26-21(33-22)15-8-4-3-5-9-15/h2,6-7,10-11,13,15H,1,3-5,8-9,12,14H2,(H,24,27,30).

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

2-[[5-(1-benzothiophen-3-yl)-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 496.69 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-benzothiophen-3-yl)-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 19723578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).