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

C28H25ClN4O4S — CID 98270105

IUPAC2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide
SMILESCOc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C28H25ClN4O4S/c1-36-21-10-6-17(7-11-21)23-15-24(18-8-12-22(37-2)13-9-18)33(32-23)28-31-27(35)25(38-28)16-26(34)30-20-5-3-4-19(29)14-20/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25+/m0/s1
InChIKeyFEFXKZVJFBJRDL-LOSJGSFVSA-N
MW549.05 g/mol
LogP5.54
Rot. Bonds7

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

2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 98270105) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide
PubChem CID98270105
Molecular FormulaC28H25ClN4O4S
Molecular Weight549.05 g/mol
Exact Mass548.13
IUPAC Name2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide
SMILESCOc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C28H25ClN4O4S/c1-36-21-10-6-17(7-11-21)23-15-24(18-8-12-22(37-2)13-9-18)33(32-23)28-31-27(35)25(38-28)16-26(34)30-20-5-3-4-19(29)14-20/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25+/m0/s1
InChIKeyFEFXKZVJFBJRDL-LOSJGSFVSA-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

N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98190202
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
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-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270061
2-[2-[3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 22523999
2-[2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide
CID 22547923
2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 98269987
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)-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
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-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide (CID 98270105) is 2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide is COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is FEFXKZVJFBJRDL-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H25ClN4O4S/c1-36-21-10-6-17(7-11-21)23-15-24(18-8-12-22(37-2)13-9-18)33(32-23)28-31-27(35)25(38-28)16-26(34)30-20-5-3-4-19(29)14-20/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25+/m0/s1.
What are the key properties of 2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide?
2-[(5R)-2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-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-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 98270105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).