2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide

C29H27ClN4O2S — CID 98270414

IUPAC2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C29H27ClN4O2S/c1-17-4-9-20(10-5-17)24-15-25(21-11-6-18(2)7-12-21)34(33-24)29-32-28(36)26(37-29)16-27(35)31-22-13-8-19(3)23(30)14-22/h4-14,25-26H,15-16H2,1-3H3,(H,31,35)/t25-,26+/m1/s1
InChIKeyZDBUKUZWTGWBBW-FTJBHMTQSA-N
MW531.08 g/mol
LogP6.44
Rot. Bonds5

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

2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 98270414) has the molecular formula C29H27ClN4O2S and a molecular weight of 531.08 g/mol. Its IUPAC name is 2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID98270414
Molecular FormulaC29H27ClN4O2S
Molecular Weight531.08 g/mol
Exact Mass530.15
IUPAC Name2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C29H27ClN4O2S/c1-17-4-9-20(10-5-17)24-15-25(21-11-6-18(2)7-12-21)34(33-24)29-32-28(36)26(37-29)16-27(35)31-22-13-8-19(3)23(30)14-22/h4-14,25-26H,15-16H2,1-3H3,(H,31,35)/t25-,26+/m1/s1
InChIKeyZDBUKUZWTGWBBW-FTJBHMTQSA-N
XLogP6.44
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide
CID 98270252
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
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 98270735
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-[(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-[(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-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)acetamide
CID 98368399
N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984586
2-[2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide
CID 22547923
N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98189704
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
N-(4-fluoro-3-methylphenyl)-2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 51981891

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 98270414) is 2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is ZDBUKUZWTGWBBW-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H27ClN4O2S/c1-17-4-9-20(10-5-17)24-15-25(21-11-6-18(2)7-12-21)34(33-24)29-32-28(36)26(37-29)16-27(35)31-22-13-8-19(3)23(30)14-22/h4-14,25-26H,15-16H2,1-3H3,(H,31,35)/t25-,26+/m1/s1.
What are the key properties of 2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 531.08 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 98270414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).