4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid

C30H26FN5O4S — CID 135351594

IUPAC4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)O)CC4)cc3F)cc2C1=O
InChIInChI=1S/C30H26FN5O4S/c31-25-17-22(34-11-13-35(14-12-34)30(39)40)8-9-23(25)20-6-7-21-18-36(28(38)24(21)16-20)26(19-4-2-1-3-5-19)27(37)33-29-32-10-15-41-29/h1-10,15-17,26H,11-14,18H2,(H,39,40)(H,32,33,37)
InChIKeyIFFDAWPADUXWKG-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.09
Rot. Bonds6

About 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid

4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid (PubChem CID 135351594) has the molecular formula C30H26FN5O4S and a molecular weight of 571.63 g/mol. Its IUPAC name is 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
PubChem CID135351594
Molecular FormulaC30H26FN5O4S
Molecular Weight571.63 g/mol
Exact Mass571.17
IUPAC Name4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)O)CC4)cc3F)cc2C1=O
InChIInChI=1S/C30H26FN5O4S/c31-25-17-22(34-11-13-35(14-12-34)30(39)40)8-9-23(25)20-6-7-21-18-36(28(38)24(21)16-20)26(19-4-2-1-3-5-19)27(37)33-29-32-10-15-41-29/h1-10,15-17,26H,11-14,18H2,(H,39,40)(H,32,33,37)
InChIKeyIFFDAWPADUXWKG-UHFFFAOYSA-N
XLogP5.09
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(Rac)-JBJ-04-125-02
CID 132020316
2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351555
2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 138534364
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829002
2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829038
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829043
2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829044
2-(1-oxoisoindolin-2-yl)-2-phenyl-N-(thiazol-2-yl)acetamide
CID 45370166
2-(3-fluorophenyl)-2-[5-[4-(1-methylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 168278413
2-[5-[4-(1-methylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 168288146
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4,5-dimethylbenzylthio)thiazol-2-yl)-4-(piperazin-1-yl)benzamide
CID 20635404
2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351534

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid (CID 135351594) is 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid is O=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCN(C(=O)O)CC4)cc3F)cc2C1=O.
What is the InChIKey of 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is IFFDAWPADUXWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4S/c31-25-17-22(34-11-13-35(14-12-34)30(39)40)8-9-23(25)20-6-7-21-18-36(28(38)24(21)16-20)26(19-4-2-1-3-5-19)27(37)33-29-32-10-15-41-29/h1-10,15-17,26H,11-14,18H2,(H,39,40)(H,32,33,37).
What are the key properties of 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid?
4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 571.63 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135351594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).