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

C28H25ClN4O4S — CID 22548164

IUPACN-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc(C2CC(c3cccc(OC)c3)=NN2C2=NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)cc1
InChIInChI=1S/C28H25ClN4O4S/c1-36-21-12-6-17(7-13-21)24-15-23(18-4-3-5-22(14-18)37-2)32-33(24)28-31-27(35)25(38-28)16-26(34)30-20-10-8-19(29)9-11-20/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)
InChIKeyVCYODCHUTWZXRL-UHFFFAOYSA-N
MW549.05 g/mol
LogP5.54
Rot. Bonds7

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

N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 22548164) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
PubChem CID22548164
Molecular FormulaC28H25ClN4O4S
Molecular Weight549.05 g/mol
Exact Mass548.13
IUPAC NameN-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc(C2CC(c3cccc(OC)c3)=NN2C2=NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)cc1
InChIInChI=1S/C28H25ClN4O4S/c1-36-21-12-6-17(7-13-21)24-15-23(18-4-3-5-22(14-18)37-2)32-33(24)28-31-27(35)25(38-28)16-26(34)30-20-10-8-19(29)9-11-20/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)
InChIKeyVCYODCHUTWZXRL-UHFFFAOYSA-N
XLogP5.54
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270858
N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270852
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
2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98269974
2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98270311
2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98270312
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-[(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-[(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-[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
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
N-(4-chlorophenyl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984704

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 22548164) is N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc(C2CC(c3cccc(OC)c3)=NN2C2=NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The InChIKey is VCYODCHUTWZXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O4S/c1-36-21-12-6-17(7-13-21)24-15-23(18-4-3-5-22(14-18)37-2)32-33(24)28-31-27(35)25(38-28)16-26(34)30-20-10-8-19(29)9-11-20/h3-14,24-25H,15-16H2,1-2H3,(H,30,34).
What are the key properties of N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 549.05 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 22548164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).