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

C29H28N4O4S — CID 98189652

IUPAC2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C29H28N4O4S/c1-18-4-10-21(11-5-18)30-27(34)17-26-28(35)31-29(38-26)33-25(20-8-14-23(37-3)15-9-20)16-24(32-33)19-6-12-22(36-2)13-7-19/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
InChIKeyFUDBPMBBZUCBEX-FTJBHMTQSA-N
MW528.63 g/mol
LogP5.19
Rot. Bonds7

About 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

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 (PubChem CID 98189652) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
PubChem CID98189652
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C29H28N4O4S/c1-18-4-10-21(11-5-18)30-27(34)17-26-28(35)31-29(38-26)33-25(20-8-14-23(37-3)15-9-20)16-24(32-33)19-6-12-22(36-2)13-7-19/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
InChIKeyFUDBPMBBZUCBEX-FTJBHMTQSA-N
XLogP5.19
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28984582
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
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98269970
4-[[2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
CID 98190318
N-(4-ethoxyphenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270721
N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270723
2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270007
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is FUDBPMBBZUCBEX-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-18-4-10-21(11-5-18)30-27(34)17-26-28(35)31-29(38-26)33-25(20-8-14-23(37-3)15-9-20)16-24(32-33)19-6-12-22(36-2)13-7-19/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 528.63 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98189652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).