N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide

C25H30N4O5S — CID 5309503

IUPACN-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide
SMILESCCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C25H30N4O5S/c1-4-33-23-12-10-22(11-13-23)29(35(31,32)25-19(2)26-34-20(25)3)18-24(30)28-16-14-27(15-17-28)21-8-6-5-7-9-21/h5-13H,4,14-18H2,1-3H3
InChIKeyJGZKLWIYZPHFNQ-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.23
Rot. Bonds8

About N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide

N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide (PubChem CID 5309503) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide
PubChem CID5309503
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide
SMILESCCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C25H30N4O5S/c1-4-33-23-12-10-22(11-13-23)29(35(31,32)25-19(2)26-34-20(25)3)18-24(30)28-16-14-27(15-17-28)21-8-6-5-7-9-21/h5-13H,4,14-18H2,1-3H3
InChIKeyJGZKLWIYZPHFNQ-UHFFFAOYSA-N
XLogP3.23
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide (CID 5309503) is N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide is CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide?
The InChIKey is JGZKLWIYZPHFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-4-33-23-12-10-22(11-13-23)29(35(31,32)25-19(2)26-34-20(25)3)18-24(30)28-16-14-27(15-17-28)21-8-6-5-7-9-21/h5-13H,4,14-18H2,1-3H3.
What are the key properties of N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide?
N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide has a molecular weight of 498.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3,5-dimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 5309503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).