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

C37H32FN5O2S — CID 4122589

IUPAC2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C37H32FN5O2S/c38-33-14-8-7-11-29(33)26-45-32-17-15-28(16-18-32)35-30(25-43(40-35)31-12-5-2-6-13-31)23-34-36(44)39-37(46-34)42-21-19-41(20-22-42)24-27-9-3-1-4-10-27/h1-18,23,25H,19-22,24,26H2
InChIKeyODTZHYWVDHCLIK-UHFFFAOYSA-N
MW629.76 g/mol
LogP7.05
Rot. Bonds8

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

2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4122589) has the molecular formula C37H32FN5O2S and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
PubChem CID4122589
Molecular FormulaC37H32FN5O2S
Molecular Weight629.76 g/mol
Exact Mass629.23
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C37H32FN5O2S/c38-33-14-8-7-11-29(33)26-45-32-17-15-28(16-18-32)35-30(25-43(40-35)31-12-5-2-6-13-31)23-34-36(44)39-37(46-34)42-21-19-41(20-22-42)24-27-9-3-1-4-10-27/h1-18,23,25H,19-22,24,26H2
InChIKeyODTZHYWVDHCLIK-UHFFFAOYSA-N
XLogP7.05
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5Z)-2-Imino-5-{[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-YL]methylene}-1,3-thiazolidin-4-one
CID 1924867
(5Z)-5-{[3-(4-Methoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-YL]methylene}-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one
CID 1033194
(5Z)-5-((3-(3-Fluoro-4-propoxyphenyl)-1-phenyl-1H-pyrazol-4-YL)methylene)-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 6036158
N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide
CID 118715507
5-{[3-(4-ethoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2-imino-1,3-thiazolidin-4-one
CID 1337412
(2Z)-2-{[3-(2-Methyl-2,3-dihydro-1-benzofuran-5-YL)-1-phenyl-1H-pyrazol-4-YL]methylene}-6-phenyl-7H-[1,3]thiazolo[3,2-B][1,2,4]triazine-3,7(2H)-dione
CID 6515642
(2Z)-2-{[3-(4-ethoxy-3-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-6-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione
CID 2142861
(5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18809491
(2E)-2-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 118715501
(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 145988155
(3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one
CID 155527545
(5Z)-2-(4-methoxyphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
CID 172448912

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 4122589) is 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is ODTZHYWVDHCLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN5O2S/c38-33-14-8-7-11-29(33)26-45-32-17-15-28(16-18-32)35-30(25-43(40-35)31-12-5-2-6-13-31)23-34-36(44)39-37(46-34)42-21-19-41(20-22-42)24-27-9-3-1-4-10-27/h1-18,23,25H,19-22,24,26H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 629.76 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4122589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).