1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

C30H33N5O3S2 — CID 42742807

About 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 42742807) has the molecular formula C30H33N5O3S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• PubChem CID: 42742807
• Molecular Formula: C30H33N5O3S2
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.20
• IUPAC Name: 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)COCc1ccccc1
• InChI: InChI=1S/C30H33N5O3S2/c1-23-20-33(16-17-34(23)28(37)22-38-21-24-10-4-2-5-11-24)27(36)15-9-19-40-30-32-31-29(26-14-8-18-39-26)35(30)25-12-6-3-7-13-25/h2-8,10-14,18,23H,9,15-17,19-22H2,1H3
• InChIKey: IENXFDOLHYXKQV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The IUPAC name of 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 42742807) is 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is CC1CN(C(=O)CCCSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)COCc1ccccc1.

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

The InChIKey is IENXFDOLHYXKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S2/c1-23-20-33(16-17-34(23)28(37)22-38-21-24-10-4-2-5-11-24)27(36)15-9-19-40-30-32-31-29(26-14-8-18-39-26)35(30)25-12-6-3-7-13-25/h2-8,10-14,18,23H,9,15-17,19-22H2,1H3.

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

1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 575.76 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 42742807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).