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

C28H25ClN4O3S — CID 22547889

IUPAC2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2SC(N3N=C(c4ccc(Cl)cc4)CC3c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C28H25ClN4O3S/c1-17-3-5-19(6-4-17)24-15-23(18-7-9-20(29)10-8-18)32-33(24)28-31-27(35)25(37-28)16-26(34)30-21-11-13-22(36-2)14-12-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)
InChIKeyCERRIMQBTNOZEG-UHFFFAOYSA-N
MW533.05 g/mol
LogP5.83
Rot. Bonds6

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

2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 22547889) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is 2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID22547889
Molecular FormulaC28H25ClN4O3S
Molecular Weight533.05 g/mol
Exact Mass532.13
IUPAC Name2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2SC(N3N=C(c4ccc(Cl)cc4)CC3c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C28H25ClN4O3S/c1-17-3-5-19(6-4-17)24-15-23(18-7-9-20(29)10-8-18)32-33(24)28-31-27(35)25(37-28)16-26(34)30-21-11-13-22(36-2)14-12-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)
InChIKeyCERRIMQBTNOZEG-UHFFFAOYSA-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

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-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98269970
2-[(5R)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-chlorophenyl)acetamide
CID 98270609
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98269964
2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98269962
2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28984543
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
2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 28984624
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 92683361
2-[2-[3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 22547936
2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 92683357
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 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) is 2-[2-[5-(4-chlorophenyl)-3-(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-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2SC(N3N=C(c4ccc(Cl)cc4)CC3c3ccc(C)cc3)=NC2=O)cc1.
What is the InChIKey of 2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is CERRIMQBTNOZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-17-3-5-19(6-4-17)24-15-23(18-7-9-20(29)10-8-18)32-33(24)28-31-27(35)25(37-28)16-26(34)30-21-11-13-22(36-2)14-12-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34).
What are the key properties of 2-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide?
2-[2-[5-(4-chlorophenyl)-3-(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-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 22547889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).