1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one

C26H32N4O2S — CID 108753475

About 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one (PubChem CID 108753475) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one.

Molecular Properties

• Compound Name: 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
• PubChem CID: 108753475
• Molecular Formula: C26H32N4O2S
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.22
• IUPAC Name: 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
• SMILES: O=C(CCCOc1ccc2ccccc2c1)N1CCN(c2nnc(C3CCCCC3)s2)CC1
• InChI: InChI=1S/C26H32N4O2S/c31-24(11-6-18-32-23-13-12-20-7-4-5-10-22(20)19-23)29-14-16-30(17-15-29)26-28-27-25(33-26)21-8-2-1-3-9-21/h4-5,7,10,12-13,19,21H,1-3,6,8-9,11,14-18H2
• InChIKey: BVSAYFXWUAIRFC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one?

The IUPAC name of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one (CID 108753475) is 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one.

What is the SMILES notation for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one?

The canonical SMILES for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one is O=C(CCCOc1ccc2ccccc2c1)N1CCN(c2nnc(C3CCCCC3)s2)CC1.

What is the InChIKey of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one?

The InChIKey is BVSAYFXWUAIRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c31-24(11-6-18-32-23-13-12-20-7-4-5-10-22(20)19-23)29-14-16-30(17-15-29)26-28-27-25(33-26)21-8-2-1-3-9-21/h4-5,7,10,12-13,19,21H,1-3,6,8-9,11,14-18H2.

What are the key properties of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one?

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one has a molecular weight of 464.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one is sourced from PubChem (CID 108753475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).