1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione

C24H32N4O3S — CID 108729726

About 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione (PubChem CID 108729726) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
• PubChem CID: 108729726
• Molecular Formula: C24H32N4O3S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.22
• IUPAC Name: 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
• SMILES: COc1ccc(C)cc1C(=O)CCC(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1
• InChI: InChI=1S/C24H32N4O3S/c1-17-8-10-21(31-2)19(16-17)20(29)9-11-22(30)27-12-14-28(15-13-27)24-26-25-23(32-24)18-6-4-3-5-7-18/h8,10,16,18H,3-7,9,11-15H2,1-2H3
• InChIKey: NEHGMHHZVNBNBR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione?

The IUPAC name of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione (CID 108729726) is 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione.

What is the SMILES notation for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione?

The canonical SMILES for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione is COc1ccc(C)cc1C(=O)CCC(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1.

What is the InChIKey of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione?

The InChIKey is NEHGMHHZVNBNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-17-8-10-21(31-2)19(16-17)20(29)9-11-22(30)27-12-14-28(15-13-27)24-26-25-23(32-24)18-6-4-3-5-7-18/h8,10,16,18H,3-7,9,11-15H2,1-2H3.

What are the key properties of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione?

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione has a molecular weight of 456.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-methoxy-5-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 108729726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).