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

C29H28N4O3S — CID 28984556

IUPAC2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1
InChIInChI=1S/C29H28N4O3S/c1-18-7-11-20(12-8-18)24-16-25(21-13-9-19(2)10-14-21)33(32-24)29-31-28(35)26(37-29)17-27(34)30-22-5-4-6-23(15-22)36-3/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26-/m1/s1
InChIKeyDXXYOBFZJITUIW-CLJLJLNGSA-N
MW512.64 g/mol
LogP5.49
Rot. Bonds6

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

2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 28984556) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID28984556
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1
InChIInChI=1S/C29H28N4O3S/c1-18-7-11-20(12-8-18)24-16-25(21-13-9-19(2)10-14-21)33(32-24)29-31-28(35)26(37-29)17-27(34)30-22-5-4-6-23(15-22)36-3/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26-/m1/s1
InChIKeyDXXYOBFZJITUIW-CLJLJLNGSA-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-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 28984597
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
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
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-[(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
N-(3-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 92683135
2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98270152
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98270151
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-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28984543

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide (CID 28984556) is 2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1.
What is the InChIKey of 2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is DXXYOBFZJITUIW-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-18-7-11-20(12-8-18)24-16-25(21-13-9-19(2)10-14-21)33(32-24)29-31-28(35)26(37-29)17-27(34)30-22-5-4-6-23(15-22)36-3/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26-/m1/s1.
What are the key properties of 2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide?
2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)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 2-[(5R)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 28984556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).