2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate

C25H28N4O4S — CID 175062176

IUPAC2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate
SMILESCC(C)C(=O)OOC(=O)c1c(Sc2ccc(-c3ccc(N4CCCCC4)cc3)cc2)nnn1C
InChIInChI=1S/C25H28N4O4S/c1-17(2)24(30)32-33-25(31)22-23(26-27-28(22)3)34-21-13-9-19(10-14-21)18-7-11-20(12-8-18)29-15-5-4-6-16-29/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeySSSGEDXQXBXXRU-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.89
Rot. Bonds6

About 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate

2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate (PubChem CID 175062176) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate.

Molecular Properties

Compound Name2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate
PubChem CID175062176
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate
SMILESCC(C)C(=O)OOC(=O)c1c(Sc2ccc(-c3ccc(N4CCCCC4)cc3)cc2)nnn1C
InChIInChI=1S/C25H28N4O4S/c1-17(2)24(30)32-33-25(31)22-23(26-27-28(22)3)34-21-13-9-19(10-14-21)18-7-11-20(12-8-18)29-15-5-4-6-16-29/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeySSSGEDXQXBXXRU-UHFFFAOYSA-N
XLogP4.89
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate?
The IUPAC name of 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate (CID 175062176) is 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate.
What is the SMILES notation for 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate?
The canonical SMILES for 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate is CC(C)C(=O)OOC(=O)c1c(Sc2ccc(-c3ccc(N4CCCCC4)cc3)cc2)nnn1C.
What is the InChIKey of 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate?
The InChIKey is SSSGEDXQXBXXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17(2)24(30)32-33-25(31)22-23(26-27-28(22)3)34-21-13-9-19(10-14-21)18-7-11-20(12-8-18)29-15-5-4-6-16-29/h7-14,17H,4-6,15-16H2,1-3H3.
What are the key properties of 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate?
2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate has a molecular weight of 480.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate is sourced from PubChem (CID 175062176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).