3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole

C17H19N3O3S — CID 86819685

IUPAC3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
SMILESO=S(=O)(Cc1ccon1)N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O3S/c21-24(22,15-17-8-14-23-18-17)20-12-10-19(11-13-20)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,14H,9-13,15H2
InChIKeyOVMAKWDQJQRJCL-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.17
Rot. Bonds4

About 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole

3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole (PubChem CID 86819685) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
PubChem CID86819685
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
SMILESO=S(=O)(Cc1ccon1)N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O3S/c21-24(22,15-17-8-14-23-18-17)20-12-10-19(11-13-20)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,14H,9-13,15H2
InChIKeyOVMAKWDQJQRJCL-UHFFFAOYSA-N
XLogP1.17
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole (CID 86819685) is 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole is O=S(=O)(Cc1ccon1)N1CCN(CC#Cc2ccccc2)CC1.
What is the InChIKey of 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole?
The InChIKey is OVMAKWDQJQRJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-24(22,15-17-8-14-23-18-17)20-12-10-19(11-13-20)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,14H,9-13,15H2.
What are the key properties of 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole?
3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole has a molecular weight of 345.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-phenylprop-2-ynyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 86819685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).