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

C25H30N4OS — CID 4526288

IUPAC2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCN(CC)c1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C25H30N4OS/c1-3-28(4-2)22-12-10-20(11-13-22)18-23-24(30)26-25(31-23)29-16-14-27(15-17-29)19-21-8-6-5-7-9-21/h5-13,18H,3-4,14-17,19H2,1-2H3
InChIKeyRAMAIAWJSLEKAH-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.32
Rot. Bonds6

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

2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 4526288) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID4526288
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCN(CC)c1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C25H30N4OS/c1-3-28(4-2)22-12-10-20(11-13-22)18-23-24(30)26-25(31-23)29-16-14-27(15-17-29)19-21-8-6-5-7-9-21/h5-13,18H,3-4,14-17,19H2,1-2H3
InChIKeyRAMAIAWJSLEKAH-UHFFFAOYSA-N
XLogP4.32
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
CID 69015563
2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 69017461
2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one
CID 69013973
2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 71965517
2-(azepan-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 3747802
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 684176
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2185489
2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3678894
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
CID 17045364
(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
CID 11976865
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129558

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one (CID 4526288) is 2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one is CCN(CC)c1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is RAMAIAWJSLEKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-3-28(4-2)22-12-10-20(11-13-22)18-23-24(30)26-25(31-23)29-16-14-27(15-17-29)19-21-8-6-5-7-9-21/h5-13,18H,3-4,14-17,19H2,1-2H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 434.61 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4526288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).