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

C28H25FN4O3S — CID 28984601

IUPAC2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O
InChIInChI=1S/C28H25FN4O3S/c1-17-7-9-18(10-8-17)22-15-23(19-11-13-20(29)14-12-19)33(32-22)28-31-27(35)25(37-28)16-26(34)30-21-5-3-4-6-24(21)36-2/h3-14,23,25H,15-16H2,1-2H3,(H,30,34)/t23-,25-/m0/s1
InChIKeyQIWOJPPUVCUHNC-ZCYQVOJMSA-N
MW516.60 g/mol
LogP5.32
Rot. Bonds6

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

2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 28984601) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID28984601
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC Name2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O
InChIInChI=1S/C28H25FN4O3S/c1-17-7-9-18(10-8-17)22-15-23(19-11-13-20(29)14-12-19)33(32-22)28-31-27(35)25(37-28)16-26(34)30-21-5-3-4-6-24(21)36-2/h3-14,23,25H,15-16H2,1-2H3,(H,30,34)/t23-,25-/m0/s1
InChIKeyQIWOJPPUVCUHNC-ZCYQVOJMSA-N
XLogP5.32
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5R)-2-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide
CID 29206666
N-(2-methoxyphenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98269953
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
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
2-[2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-fluorophenyl)acetamide
CID 22547918
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-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 45031703
2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 28984597
N-(3,5-dimethylphenyl)-2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984603
2-[(5R)-2-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide
CID 28984523

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide (CID 28984601) is 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O.
What is the InChIKey of 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is QIWOJPPUVCUHNC-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-17-7-9-18(10-8-17)22-15-23(19-11-13-20(29)14-12-19)33(32-22)28-31-27(35)25(37-28)16-26(34)30-21-5-3-4-6-24(21)36-2/h3-14,23,25H,15-16H2,1-2H3,(H,30,34)/t23-,25-/m0/s1.
What are the key properties of 2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide?
2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 516.60 g/mol, XLogP of 5.32, 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-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 28984601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).