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

C28H25ClN4O4S — CID 98270609

IUPAC2-[(5R)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-chlorophenyl)acetamide
SMILESCOc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C28H25ClN4O4S/c1-36-21-11-3-17(4-12-21)23-15-24(18-5-13-22(37-2)14-6-18)33(32-23)28-31-27(35)25(38-28)16-26(34)30-20-9-7-19(29)8-10-20/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25-/m1/s1
InChIKeyOXVVRSQYHCBNEG-JWQCQUIFSA-N
MW549.05 g/mol
LogP5.54
Rot. Bonds7

About 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

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 (PubChem CID 98270609) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5R)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-chlorophenyl)acetamide
PubChem CID98270609
Molecular FormulaC28H25ClN4O4S
Molecular Weight549.05 g/mol
Exact Mass548.13
IUPAC Name2-[(5R)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-chlorophenyl)acetamide
SMILESCOc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C28H25ClN4O4S/c1-36-21-11-3-17(4-12-21)23-15-24(18-5-13-22(37-2)14-6-18)33(32-23)28-31-27(35)25(38-28)16-26(34)30-20-9-7-19(29)8-10-20/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25-/m1/s1
InChIKeyOXVVRSQYHCBNEG-JWQCQUIFSA-N
XLogP5.54
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(5S)-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 98269962
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-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98269970
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-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270142
2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270144
N-(4-chlorophenyl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984704
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-[(5R)-2-[(3R)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide
CID 98190243
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide
CID 98190010
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is OXVVRSQYHCBNEG-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H25ClN4O4S/c1-36-21-11-3-17(4-12-21)23-15-24(18-5-13-22(37-2)14-6-18)33(32-23)28-31-27(35)25(38-28)16-26(34)30-20-9-7-19(29)8-10-20/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.05 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98270609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).