4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide

C28H28N4O2S2 — CID 2840081

IUPAC4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3)n2)cc1
InChIInChI=1S/C28H28N4O2S2/c1-3-31(4-2)36(33,34)24-17-15-22(16-18-24)26-20-35-28(29-26)32-27(23-13-9-6-10-14-23)19-25(30-32)21-11-7-5-8-12-21/h5-18,20,27H,3-4,19H2,1-2H3
InChIKeyFRJVRJURKXHTJI-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.20
Rot. Bonds8

About 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide

4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2840081) has the molecular formula C28H28N4O2S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2840081
Molecular FormulaC28H28N4O2S2
Molecular Weight516.69 g/mol
Exact Mass516.17
IUPAC Name4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3)n2)cc1
InChIInChI=1S/C28H28N4O2S2/c1-3-31(4-2)36(33,34)24-17-15-22(16-18-24)26-20-35-28(29-26)32-27(23-13-9-6-10-14-23)19-25(30-32)21-11-7-5-8-12-21/h5-18,20,27H,3-4,19H2,1-2H3
InChIKeyFRJVRJURKXHTJI-UHFFFAOYSA-N
XLogP6.20
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-(4-iodophenyl)-1,3-thiazole
CID 2840664
4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide
CID 90484386
4-[3-phenyl-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]phenol
CID 136961371
4-(3,4-dimethylphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazole;hydrobromide
CID 126478151
N,N-diethyl-4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)benzenesulfonamide
CID 8750581
4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide
CID 155903088
ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
CID 71493088
2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 41009659
2-[2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenol
CID 10764872
2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
CID 98236272
2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 7124956
4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 94036572

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (CID 2840081) is 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3)n2)cc1.
What is the InChIKey of 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is FRJVRJURKXHTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S2/c1-3-31(4-2)36(33,34)24-17-15-22(16-18-24)26-20-35-28(29-26)32-27(23-13-9-6-10-14-23)19-25(30-32)21-11-7-5-8-12-21/h5-18,20,27H,3-4,19H2,1-2H3.
What are the key properties of 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 516.69 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2840081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).