1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C22H28N4O2S3 — CID 55843768

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 55843768) has the molecular formula C22H28N4O2S3 and a molecular weight of 476.69 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 55843768
• Molecular Formula: C22H28N4O2S3
• Molecular Weight: 476.69 g/mol
• Exact Mass: 476.14
• IUPAC Name: 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: CC(C)c1ccc(CSc2nnc(SCC(=O)N3CCN(C(=O)C4CC4)CC3)s2)cc1
• InChI: InChI=1S/C22H28N4O2S3/c1-15(2)17-5-3-16(4-6-17)13-29-21-23-24-22(31-21)30-14-19(27)25-9-11-26(12-10-25)20(28)18-7-8-18/h3-6,15,18H,7-14H2,1-2H3
• InChIKey: VMBFEXSFNOEJKV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 66.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 55843768) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC(C)c1ccc(CSc2nnc(SCC(=O)N3CCN(C(=O)C4CC4)CC3)s2)cc1.

What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is VMBFEXSFNOEJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S3/c1-15(2)17-5-3-16(4-6-17)13-29-21-23-24-22(31-21)30-14-19(27)25-9-11-26(12-10-25)20(28)18-7-8-18/h3-6,15,18H,7-14H2,1-2H3.

What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 476.69 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 55843768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).