5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one

C17H21N3OS — CID 3039614

IUPAC5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESC=CCN1CCN(C2=NC(=O)C(c3ccc(C)cc3)S2)CC1
InChIInChI=1S/C17H21N3OS/c1-3-8-19-9-11-20(12-10-19)17-18-16(21)15(22-17)14-6-4-13(2)5-7-14/h3-7,15H,1,8-12H2,2H3
InChIKeyMHOOHYZBXVTGIE-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.47
Rot. Bonds3

About 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one

5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 3039614) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID3039614
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESC=CCN1CCN(C2=NC(=O)C(c3ccc(C)cc3)S2)CC1
InChIInChI=1S/C17H21N3OS/c1-3-8-19-9-11-20(12-10-19)17-18-16(21)15(22-17)14-6-4-13(2)5-7-14/h3-7,15H,1,8-12H2,2H3
InChIKeyMHOOHYZBXVTGIE-UHFFFAOYSA-N
XLogP2.47
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one (CID 3039614) is 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one is C=CCN1CCN(C2=NC(=O)C(c3ccc(C)cc3)S2)CC1.
What is the InChIKey of 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is MHOOHYZBXVTGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-8-19-9-11-20(12-10-19)17-18-16(21)15(22-17)14-6-4-13(2)5-7-14/h3-7,15H,1,8-12H2,2H3.
What are the key properties of 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one?
5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 315.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 3039614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).