N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

C25H25N5O4S2 — CID 5172492

About N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (PubChem CID 5172492) has the molecular formula C25H25N5O4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• PubChem CID: 5172492
• Molecular Formula: C25H25N5O4S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.13
• IUPAC Name: N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCOCC3)=NC2=O)c1
• InChI: InChI=1S/C25H25N5O4S2/c1-28(2)36(32,33)21-10-6-7-18(15-21)23-19(17-30(27-23)20-8-4-3-5-9-20)16-22-24(31)26-25(35-22)29-11-13-34-14-12-29/h3-10,15-17H,11-14H2,1-2H3
• InChIKey: WDVXATXUCPBGMK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 97.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The IUPAC name of N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (CID 5172492) is N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

What is the SMILES notation for N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The canonical SMILES for N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCOCC3)=NC2=O)c1.

What is the InChIKey of N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The InChIKey is WDVXATXUCPBGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-28(2)36(32,33)21-10-6-7-18(15-21)23-19(17-30(27-23)20-8-4-3-5-9-20)16-22-24(31)26-25(35-22)29-11-13-34-14-12-29/h3-10,15-17H,11-14H2,1-2H3.

What are the key properties of N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 523.64 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 5172492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).