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

C29H28N4O3S — CID 28984715

IUPACN-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C29H28N4O3S/c1-18-9-12-22(15-19(18)2)30-27(34)17-26-28(35)31-29(37-26)33-25(21-7-5-4-6-8-21)16-24(32-33)20-10-13-23(36-3)14-11-20/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
InChIKeyIEPMELQJCISHDB-FTJBHMTQSA-N
MW512.64 g/mol
LogP5.49
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 28984715) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
PubChem CID28984715
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC NameN-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C29H28N4O3S/c1-18-9-12-22(15-19(18)2)30-27(34)17-26-28(35)31-29(37-26)33-25(21-7-5-4-6-8-21)16-24(32-33)20-10-13-23(36-3)14-11-20/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
InChIKeyIEPMELQJCISHDB-FTJBHMTQSA-N
XLogP5.49
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide
CID 98269969
N-(3-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984700
4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
CID 22426586
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
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-[(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-[(5S)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methylphenyl)acetamide
CID 98270612
N-(3-chloro-4-methylphenyl)-2-[(5R)-2-[(3R)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98190221
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
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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 28984715) is N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The InChIKey is IEPMELQJCISHDB-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-18-9-12-22(15-19(18)2)30-27(34)17-26-28(35)31-29(37-26)33-25(21-7-5-4-6-8-21)16-24(32-33)20-10-13-23(36-3)14-11-20/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26+/m1/s1.
What are the key properties of N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 512.64 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 28984715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).