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

C40H39FN6O3S — CID 45047439

IUPAC(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide
SMILESCN(C)C=O.O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C37H32FN5O2S.C3H7NO/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;1-4(2)3-5/h1-18,23,25H,19-22,24,26H2;3H,1-2H3/b34-23-;
InChIKeyVBDMRANWXDBPNO-AJLKPRBGSA-N
MW702.86 g/mol
LogP6.75
Rot. Bonds9

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

(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide (PubChem CID 45047439) has the molecular formula C40H39FN6O3S and a molecular weight of 702.86 g/mol. Its IUPAC name is (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide.

Molecular Properties

Compound Name(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide
PubChem CID45047439
Molecular FormulaC40H39FN6O3S
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide
SMILESCN(C)C=O.O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C37H32FN5O2S.C3H7NO/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;1-4(2)3-5/h1-18,23,25H,19-22,24,26H2;3H,1-2H3/b34-23-;
InChIKeyVBDMRANWXDBPNO-AJLKPRBGSA-N
XLogP6.75
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide?
The IUPAC name of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide (CID 45047439) is (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide.
What is the SMILES notation for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide?
The canonical SMILES for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide is CN(C)C=O.O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide?
The InChIKey is VBDMRANWXDBPNO-AJLKPRBGSA-N. The full InChI is InChI=1S/C37H32FN5O2S.C3H7NO/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;1-4(2)3-5/h1-18,23,25H,19-22,24,26H2;3H,1-2H3/b34-23-;.
What are the key properties of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide?
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide has a molecular weight of 702.86 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one;N,N-dimethylformamide is sourced from PubChem (CID 45047439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).