2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid

C23H22N4O5S — CID 35414658

IUPAC2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)NCC(=O)O)S2)cc1
InChIInChI=1S/C23H22N4O5S/c1-32-16-9-7-15(8-10-16)18-11-17(14-5-3-2-4-6-14)26-27(18)23-25-22(31)19(33-23)12-20(28)24-13-21(29)30/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,29,30)/t18-,19+/m0/s1
InChIKeyAQAINULSHRTKNY-RBUKOAKNSA-N
MW466.52 g/mol
LogP2.44
Rot. Bonds7

About 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid

2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid (PubChem CID 35414658) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid
PubChem CID35414658
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)NCC(=O)O)S2)cc1
InChIInChI=1S/C23H22N4O5S/c1-32-16-9-7-15(8-10-16)18-11-17(14-5-3-2-4-6-14)26-27(18)23-25-22(31)19(33-23)12-20(28)24-13-21(29)30/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,29,30)/t18-,19+/m0/s1
InChIKeyAQAINULSHRTKNY-RBUKOAKNSA-N
XLogP2.44
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 124848692
N-(4-chlorophenyl)-2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 43843912
2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 29206699
2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488227
N-(3,4-difluorophenyl)-2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22548146
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
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
(2R)-2-[[2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
CID 100810784
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid (CID 35414658) is 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)NCC(=O)O)S2)cc1.
What is the InChIKey of 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid?
The InChIKey is AQAINULSHRTKNY-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-32-16-9-7-15(8-10-16)18-11-17(14-5-3-2-4-6-14)26-27(18)23-25-22(31)19(33-23)12-20(28)24-13-21(29)30/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,29,30)/t18-,19+/m0/s1.
What are the key properties of 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid?
2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 35414658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).