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

C28H25ClN4O3S — CID 98270470

IUPAC2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-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(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1
InChIInChI=1S/C28H25ClN4O3S/c1-17-6-8-18(9-7-17)23-15-24(19-4-3-5-20(29)14-19)33(32-23)28-31-27(35)25(37-28)16-26(34)30-21-10-12-22(36-2)13-11-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25-/m1/s1
InChIKeySJHNQVJVEUYNMI-JWQCQUIFSA-N
MW533.05 g/mol
LogP5.83
Rot. Bonds6

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

2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 98270470) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is 2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID98270470
Molecular FormulaC28H25ClN4O3S
Molecular Weight533.05 g/mol
Exact Mass532.13
IUPAC Name2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-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(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1
InChIInChI=1S/C28H25ClN4O3S/c1-17-6-8-18(9-7-17)23-15-24(19-4-3-5-20(29)14-19)33(32-23)28-31-27(35)25(37-28)16-26(34)30-21-10-12-22(36-2)13-11-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25-/m1/s1
InChIKeySJHNQVJVEUYNMI-JWQCQUIFSA-N
XLogP5.83
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270061
2-[2-[3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 22523999
2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-fluorophenyl)acetamide
CID 98270056
2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 98189731
2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 98189734
2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 98189732
2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide
CID 98270497
2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 22547889
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98269970
N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270696
2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide
CID 98270105
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-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide (CID 98270470) is 2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-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(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1.
What is the InChIKey of 2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is SJHNQVJVEUYNMI-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-17-6-8-18(9-7-17)23-15-24(19-4-3-5-20(29)14-19)33(32-23)28-31-27(35)25(37-28)16-26(34)30-21-10-12-22(36-2)13-11-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25-/m1/s1.
What are the key properties of 2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 533.05 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98270470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).