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

C20H26N4O2S — CID 3143539

IUPAC2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCN(CC)c1ccc(C=C2SC(N3CCN(C(C)=O)CC3)=NC2=O)cc1
InChIInChI=1S/C20H26N4O2S/c1-4-22(5-2)17-8-6-16(7-9-17)14-18-19(26)21-20(27-18)24-12-10-23(11-13-24)15(3)25/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyBTAUKLBNDCHURA-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.67
Rot. Bonds4

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

2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 3143539) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID3143539
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCN(CC)c1ccc(C=C2SC(N3CCN(C(C)=O)CC3)=NC2=O)cc1
InChIInChI=1S/C20H26N4O2S/c1-4-22(5-2)17-8-6-16(7-9-17)14-18-19(26)21-20(27-18)24-12-10-23(11-13-24)15(3)25/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyBTAUKLBNDCHURA-UHFFFAOYSA-N
XLogP2.67
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.67
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

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
2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 4526288
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2185489
(5Z)-2-(azepan-1-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 704656
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036
N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide
CID 71950890
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 2185488
2-(4-ethylpiperazin-1-yl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
CID 3900496
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 707896
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012133

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one (CID 3143539) is 2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one is CCN(CC)c1ccc(C=C2SC(N3CCN(C(C)=O)CC3)=NC2=O)cc1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is BTAUKLBNDCHURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-4-22(5-2)17-8-6-16(7-9-17)14-18-19(26)21-20(27-18)24-12-10-23(11-13-24)15(3)25/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one?
2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 386.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3143539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).