oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

C24H36N4O7S — CID 73066011

IUPACoxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)OC4CCOC4)CC3)CC2)c1
InChIInChI=1S/C24H36N4O7S/c1-18-3-4-19(2)21(15-18)26-10-12-28(13-11-26)36(32,33)17-24(22(29)25-31)6-8-27(9-7-24)23(30)35-20-5-14-34-16-20/h3-4,15,20,31H,5-14,16-17H2,1-2H3,(H,25,29)
InChIKeyOTPZLPXNJHSSTL-UHFFFAOYSA-N
MW524.64 g/mol
LogP1.27
Rot. Bonds6

About oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (PubChem CID 73066011) has the molecular formula C24H36N4O7S and a molecular weight of 524.64 g/mol. Its IUPAC name is oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
PubChem CID73066011
Molecular FormulaC24H36N4O7S
Molecular Weight524.64 g/mol
Exact Mass524.23
IUPAC Nameoxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)OC4CCOC4)CC3)CC2)c1
InChIInChI=1S/C24H36N4O7S/c1-18-3-4-19(2)21(15-18)26-10-12-28(13-11-26)36(32,33)17-24(22(29)25-31)6-8-27(9-7-24)23(30)35-20-5-14-34-16-20/h3-4,15,20,31H,5-14,16-17H2,1-2H3,(H,25,29)
InChIKeyOTPZLPXNJHSSTL-UHFFFAOYSA-N
XLogP1.27
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The IUPAC name of oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (CID 73066011) is oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is Cc1ccc(C)c(N2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)OC4CCOC4)CC3)CC2)c1.
What is the InChIKey of oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The InChIKey is OTPZLPXNJHSSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O7S/c1-18-3-4-19(2)21(15-18)26-10-12-28(13-11-26)36(32,33)17-24(22(29)25-31)6-8-27(9-7-24)23(30)35-20-5-14-34-16-20/h3-4,15,20,31H,5-14,16-17H2,1-2H3,(H,25,29).
What are the key properties of oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 73066011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).