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

C27H23FN4O3S — CID 29206699

IUPAC2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1
InChIInChI=1S/C27H23FN4O3S/c1-35-21-13-11-20(12-14-21)29-25(33)16-24-26(34)30-27(36-24)32-23(18-7-9-19(28)10-8-18)15-22(31-32)17-5-3-2-4-6-17/h2-14,23-24H,15-16H2,1H3,(H,29,33)/t23-,24-/m0/s1
InChIKeyJQJLCIYTJJYTDV-ZEQRLZLVSA-N
MW502.57 g/mol
LogP5.01
Rot. Bonds6

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

2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 29206699) has the molecular formula C27H23FN4O3S and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID29206699
Molecular FormulaC27H23FN4O3S
Molecular Weight502.57 g/mol
Exact Mass502.15
IUPAC Name2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1
InChIInChI=1S/C27H23FN4O3S/c1-35-21-13-11-20(12-14-21)29-25(33)16-24-26(34)30-27(36-24)32-23(18-7-9-19(28)10-8-18)15-22(31-32)17-5-3-2-4-6-17/h2-14,23-24H,15-16H2,1H3,(H,29,33)/t23-,24-/m0/s1
InChIKeyJQJLCIYTJJYTDV-ZEQRLZLVSA-N
XLogP5.01
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22548035
2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270007
2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270005
2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28984582
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
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270142
2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270144
N-(4-chlorophenyl)-2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 43843912
N-(3,4-difluorophenyl)-2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22548146
N-(3,4-difluorophenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 29207153
N-(3,4-difluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 29207147
2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98189652

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide (CID 29206699) is 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1.
What is the InChIKey of 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is JQJLCIYTJJYTDV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H23FN4O3S/c1-35-21-13-11-20(12-14-21)29-25(33)16-24-26(34)30-27(36-24)32-23(18-7-9-19(28)10-8-18)15-22(31-32)17-5-3-2-4-6-17/h2-14,23-24H,15-16H2,1H3,(H,29,33)/t23-,24-/m0/s1.
What are the key properties of 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 502.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 29206699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).