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

C27H41N5O2S — CID 42730895

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

2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one (PubChem CID 42730895) has the molecular formula C27H41N5O2S and a molecular weight of 499.73 g/mol. Its IUPAC name is 2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one
• PubChem CID: 42730895
• Molecular Formula: C27H41N5O2S
• Molecular Weight: 499.73 g/mol
• Exact Mass: 499.30
• IUPAC Name: 2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one
• SMILES: CCCCC(CC)C(=O)N1CCN(C(=O)CCCCSc2nnc(C)n2-c2ccccc2)CC1C
• InChI: InChI=1S/C27H41N5O2S/c1-5-7-13-23(6-2)26(34)31-18-17-30(20-21(31)3)25(33)16-11-12-19-35-27-29-28-22(4)32(27)24-14-9-8-10-15-24/h8-10,14-15,21,23H,5-7,11-13,16-20H2,1-4H3
• InChIKey: AMDXPYHUGDUQRH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.73
LogP ≤ 5	5.11
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 2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one?

The IUPAC name of 2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one (CID 42730895) is 2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one.

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

The canonical SMILES for 2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one is CCCCC(CC)C(=O)N1CCN(C(=O)CCCCSc2nnc(C)n2-c2ccccc2)CC1C.

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

The InChIKey is AMDXPYHUGDUQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2S/c1-5-7-13-23(6-2)26(34)31-18-17-30(20-21(31)3)25(33)16-11-12-19-35-27-29-28-22(4)32(27)24-14-9-8-10-15-24/h8-10,14-15,21,23H,5-7,11-13,16-20H2,1-4H3.

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

2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one has a molecular weight of 499.73 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[2-methyl-4-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 42730895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).