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

C28H26N4O2S — CID 28984740

IUPACN-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C28H26N4O2S/c1-18-8-12-20(13-9-18)23-16-24(21-6-4-3-5-7-21)32(31-23)28-30-27(34)25(35-28)17-26(33)29-22-14-10-19(2)11-15-22/h3-15,24-25H,16-17H2,1-2H3,(H,29,33)/t24-,25+/m1/s1
InChIKeyNTEKMUCAPHSIQS-RPBOFIJWSA-N
MW482.61 g/mol
LogP5.48
Rot. Bonds5

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

N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 28984740) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
PubChem CID28984740
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC NameN-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C28H26N4O2S/c1-18-8-12-20(13-9-18)23-16-24(21-6-4-3-5-7-21)32(31-23)28-30-27(34)25(35-28)17-26(33)29-22-14-10-19(2)11-15-22/h3-15,24-25H,16-17H2,1-2H3,(H,29,33)/t24-,25+/m1/s1
InChIKeyNTEKMUCAPHSIQS-RPBOFIJWSA-N
XLogP5.48
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-phenylacetamide
CID 28984542
N-(4-ethylphenyl)-2-[2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22547987
ethyl 4-[[2-[(5S)-2-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 98190382
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-[2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-fluorophenyl)acetamide
CID 22547918
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
N-(4-fluoro-3-methylphenyl)-2-[(5S)-2-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 51981971
2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-phenylacetamide
CID 22547954
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

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 28984740) is N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The InChIKey is NTEKMUCAPHSIQS-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-18-8-12-20(13-9-18)23-16-24(21-6-4-3-5-7-21)32(31-23)28-30-27(34)25(35-28)17-26(33)29-22-14-10-19(2)11-15-22/h3-15,24-25H,16-17H2,1-2H3,(H,29,33)/t24-,25+/m1/s1.
What are the key properties of N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 28984740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).