1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C23H26N4O3S2 — CID 2114963

About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2114963) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 2114963
• Molecular Formula: C23H26N4O3S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.14
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(NC3CCCCC3)s2)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N4O3S2/c1-14-10-18(15(2)27(14)17-8-9-20-21(11-17)30-13-29-20)19(28)12-31-23-26-25-22(32-23)24-16-6-4-3-5-7-16/h8-11,16H,3-7,12-13H2,1-2H3,(H,24,25)
• InChIKey: VJQVUWRIEIPPJX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2114963) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(NC3CCCCC3)s2)c(C)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is VJQVUWRIEIPPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-14-10-18(15(2)27(14)17-8-9-20-21(11-17)30-13-29-20)19(28)12-31-23-26-25-22(32-23)24-16-6-4-3-5-7-16/h8-11,16H,3-7,12-13H2,1-2H3,(H,24,25).

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 470.62 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2114963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).