2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide

C28H25FN4O2S — CID 22548030

IUPAC2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
SMILESCCc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)C(CC(=O)Nc3ccccc3F)S2)cc1
InChIInChI=1S/C28H25FN4O2S/c1-2-18-12-14-20(15-13-18)24-16-23(19-8-4-3-5-9-19)32-33(24)28-31-27(35)25(36-28)17-26(34)30-22-11-7-6-10-21(22)29/h3-15,24-25H,2,16-17H2,1H3,(H,30,34)
InChIKeySHEDTCSKSZTLTC-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.57
Rot. Bonds6

About 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide

2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 22548030) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
PubChem CID22548030
Molecular FormulaC28H25FN4O2S
Molecular Weight500.60 g/mol
Exact Mass500.17
IUPAC Name2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
SMILESCCc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)C(CC(=O)Nc3ccccc3F)S2)cc1
InChIInChI=1S/C28H25FN4O2S/c1-2-18-12-14-20(15-13-18)24-16-23(19-8-4-3-5-9-19)32-33(24)28-31-27(35)25(36-28)17-26(34)30-22-11-7-6-10-21(22)29/h3-15,24-25H,2,16-17H2,1H3,(H,30,34)
InChIKeySHEDTCSKSZTLTC-UHFFFAOYSA-N
XLogP5.57
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
CID 98270169
N-(4-ethylphenyl)-2-[2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22547987
N-(2-fluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984629
N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984467
N-(2-fluorophenyl)-2-[(5R)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984630
N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22547956
N-(2-chlorophenyl)-2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 92704467
N-(2-chlorophenyl)-2-[(5R)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 92655369
N-(4-fluorophenyl)-2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 29206720
N-(3,4-dimethoxyphenyl)-2-[(5S)-2-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98190377
2-[(5R)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide
CID 28664343
2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methylphenyl)acetamide
CID 92704503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide (CID 22548030) is 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide is CCc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)C(CC(=O)Nc3ccccc3F)S2)cc1.
What is the InChIKey of 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is SHEDTCSKSZTLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S/c1-2-18-12-14-20(15-13-18)24-16-23(19-8-4-3-5-9-19)32-33(24)28-31-27(35)25(36-28)17-26(34)30-22-11-7-6-10-21(22)29/h3-15,24-25H,2,16-17H2,1H3,(H,30,34).
What are the key properties of 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide?
2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 500.60 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 22548030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).