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

C24H27N3OS — CID 69017461

IUPAC2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCC(C)c1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C24H27N3OS/c1-18(2)21-10-8-19(9-11-21)16-22-23(28)25-24(29-22)27-14-12-26(13-15-27)17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyTVIQEXYEBGLMSW-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.60
Rot. Bonds4

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

2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 69017461) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID69017461
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCC(C)c1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C24H27N3OS/c1-18(2)21-10-8-19(9-11-21)16-22-23(28)25-24(29-22)27-14-12-26(13-15-27)17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyTVIQEXYEBGLMSW-UHFFFAOYSA-N
XLogP4.60
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.60
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-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one (CID 69017461) is 2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one is CC(C)c1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is TVIQEXYEBGLMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-18(2)21-10-8-19(9-11-21)16-22-23(28)25-24(29-22)27-14-12-26(13-15-27)17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 405.57 g/mol, XLogP of 4.60, 4 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-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 69017461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).