2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one

C17H21N3OS — CID 885464

IUPAC2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one
SMILESCC(C)=C1SC(N2CCN(Cc3ccccc3)CC2)=NC1=O
InChIInChI=1S/C17H21N3OS/c1-13(2)15-16(21)18-17(22-15)20-10-8-19(9-11-20)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
InChIKeyZQCHBQYQSKRNMK-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.73
Rot. Bonds2

About 2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one

2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one (PubChem CID 885464) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one
PubChem CID885464
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one
SMILESCC(C)=C1SC(N2CCN(Cc3ccccc3)CC2)=NC1=O
InChIInChI=1S/C17H21N3OS/c1-13(2)15-16(21)18-17(22-15)20-10-8-19(9-11-20)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
InChIKeyZQCHBQYQSKRNMK-UHFFFAOYSA-N
XLogP2.73
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.73
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-propan-2-ylidene-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one (CID 885464) is 2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one is CC(C)=C1SC(N2CCN(Cc3ccccc3)CC2)=NC1=O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one?
The InChIKey is ZQCHBQYQSKRNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-13(2)15-16(21)18-17(22-15)20-10-8-19(9-11-20)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-propan-2-ylidene-1,3-thiazol-4-one has a molecular weight of 315.44 g/mol, XLogP of 2.73, 2 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-propan-2-ylidene-1,3-thiazol-4-one is sourced from PubChem (CID 885464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).