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

C16H22N4O2S2 — CID 4822092

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

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4822092) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 4822092
• Molecular Formula: C16H22N4O2S2
• Molecular Weight: 366.51 g/mol
• Exact Mass: 366.12
• IUPAC Name: 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: COCCNc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1
• InChI: InChI=1S/C16H22N4O2S2/c1-10-8-13(11(2)20(10)12-4-5-12)14(21)9-23-16-19-18-15(24-16)17-6-7-22-3/h8,12H,4-7,9H2,1-3H3,(H,17,18)
• InChIKey: YRBVXLIPZPGCGW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.51
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4822092) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COCCNc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1.

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

The InChIKey is YRBVXLIPZPGCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-10-8-13(11(2)20(10)12-4-5-12)14(21)9-23-16-19-18-15(24-16)17-6-7-22-3/h8,12H,4-7,9H2,1-3H3,(H,17,18).

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

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 366.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4822092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).