N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide

C22H22N4O2S — CID 71950890

IUPACN-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C=C2SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C22H22N4O2S/c1-16(27)23-18-9-7-17(8-10-18)15-20-21(28)24-22(29-20)26-13-11-25(12-14-26)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3,(H,23,27)
InChIKeyPNUHCMTUFMTRIA-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.44
Rot. Bonds3

About N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide

N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide (PubChem CID 71950890) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide
PubChem CID71950890
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C=C2SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C22H22N4O2S/c1-16(27)23-18-9-7-17(8-10-18)15-20-21(28)24-22(29-20)26-13-11-25(12-14-26)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3,(H,23,27)
InChIKeyPNUHCMTUFMTRIA-UHFFFAOYSA-N
XLogP3.44
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate
CID 3819239
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69013145
2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 3143539
(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 21369718
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
N-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)acetamide
CID 696268
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650
5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1279353
5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2906042
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide (CID 71950890) is N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide is CC(=O)Nc1ccc(C=C2SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1.
What is the InChIKey of N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide?
The InChIKey is PNUHCMTUFMTRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16(27)23-18-9-7-17(8-10-18)15-20-21(28)24-22(29-20)26-13-11-25(12-14-26)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3,(H,23,27).
What are the key properties of N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide?
N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 71950890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).