3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one

C27H41N5O2S — CID 42730916

About 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one

3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one (PubChem CID 42730916) has the molecular formula C27H41N5O2S and a molecular weight of 499.73 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one
• PubChem CID: 42730916
• Molecular Formula: C27H41N5O2S
• Molecular Weight: 499.73 g/mol
• Exact Mass: 499.30
• IUPAC Name: 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one
• SMILES: Cc1nnc(SCCCC(=O)N2CCN(C(=O)CC(C)CC(C)(C)C)C(C)C2)n1-c1ccccc1
• InChI: InChI=1S/C27H41N5O2S/c1-20(18-27(4,5)6)17-25(34)31-15-14-30(19-21(31)2)24(33)13-10-16-35-26-29-28-22(3)32(26)23-11-8-7-9-12-23/h7-9,11-12,20-21H,10,13-19H2,1-6H3
• InChIKey: YOVYPKGINBISSF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.73
LogP ≤ 5	4.97
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 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one?

The IUPAC name of 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one (CID 42730916) is 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one.

What is the SMILES notation for 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one?

The canonical SMILES for 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one is Cc1nnc(SCCCC(=O)N2CCN(C(=O)CC(C)CC(C)(C)C)C(C)C2)n1-c1ccccc1.

What is the InChIKey of 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one?

The InChIKey is YOVYPKGINBISSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2S/c1-20(18-27(4,5)6)17-25(34)31-15-14-30(19-21(31)2)24(33)13-10-16-35-26-29-28-22(3)32(26)23-11-8-7-9-12-23/h7-9,11-12,20-21H,10,13-19H2,1-6H3.

What are the key properties of 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one?

3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one has a molecular weight of 499.73 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 42730916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).