3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

C32H32N6O3S2 — CID 4700692

IUPAC3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)c1
InChIInChI=1S/C32H32N6O3S2/c1-35(2)43(40,41)28-15-9-12-25(20-28)30-26(23-38(34-30)27-13-7-4-8-14-27)21-29-31(39)33-32(42-29)37-18-16-36(17-19-37)22-24-10-5-3-6-11-24/h3-15,20-21,23H,16-19,22H2,1-2H3
InChIKeyWFDBWTRKNGADQP-UHFFFAOYSA-N
MW612.78 g/mol
LogP4.58
Rot. Bonds7

About 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4700692) has the molecular formula C32H32N6O3S2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID4700692
Molecular FormulaC32H32N6O3S2
Molecular Weight612.78 g/mol
Exact Mass612.20
IUPAC Name3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)c1
InChIInChI=1S/C32H32N6O3S2/c1-35(2)43(40,41)28-15-9-12-25(20-28)30-26(23-38(34-30)27-13-7-4-8-14-27)21-29-31(39)33-32(42-29)37-18-16-36(17-19-37)22-24-10-5-3-6-11-24/h3-15,20-21,23H,16-19,22H2,1-2H3
InChIKeyWFDBWTRKNGADQP-UHFFFAOYSA-N
XLogP4.58
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.78
LogP ≤ 54.58
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 5172492
N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 1402717
acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 45126882
acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)
CID 175666786
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 6260920
2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 5062080
(5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 18806587
2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 4701103
(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one
CID 19190969
4-[4-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 4277040
4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 98149060
5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 4701102

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 4700692) is 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)c1.
What is the InChIKey of 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WFDBWTRKNGADQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S2/c1-35(2)43(40,41)28-15-9-12-25(20-28)30-26(23-38(34-30)27-13-7-4-8-14-27)21-29-31(39)33-32(42-29)37-18-16-36(17-19-37)22-24-10-5-3-6-11-24/h3-15,20-21,23H,16-19,22H2,1-2H3.
What are the key properties of 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 612.78 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4700692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).