2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one

C25H29N3OS — CID 69015563

IUPAC2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCCCc1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C25H29N3OS/c1-2-3-7-20-10-12-21(13-11-20)18-23-24(29)26-25(30-23)28-16-14-27(15-17-28)19-22-8-5-4-6-9-22/h4-6,8-13,18H,2-3,7,14-17,19H2,1H3
InChIKeyCYYRTJSODHJPIZ-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.82
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one

2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 69015563) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID69015563
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCCCc1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C25H29N3OS/c1-2-3-7-20-10-12-21(13-11-20)18-23-24(29)26-25(30-23)28-16-14-27(15-17-28)19-22-8-5-4-6-9-22/h4-6,8-13,18H,2-3,7,14-17,19H2,1H3
InChIKeyCYYRTJSODHJPIZ-UHFFFAOYSA-N
XLogP4.82
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one (CID 69015563) is 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one is CCCCc1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is CYYRTJSODHJPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-2-3-7-20-10-12-21(13-11-20)18-23-24(29)26-25(30-23)28-16-14-27(15-17-28)19-22-8-5-4-6-9-22/h4-6,8-13,18H,2-3,7,14-17,19H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 419.59 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 69015563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).