2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide

C22H18FN3O3S — CID 27460901

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)sc1CCNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18FN3O3S/c1-13-18(30-20(25-13)14-6-8-15(23)9-7-14)10-11-24-19(27)12-26-21(28)16-4-2-3-5-17(16)22(26)29/h2-9H,10-12H2,1H3,(H,24,27)
InChIKeyITSQCQYFXFQGSY-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.21
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide (PubChem CID 27460901) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide
PubChem CID27460901
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)sc1CCNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18FN3O3S/c1-13-18(30-20(25-13)14-6-8-15(23)9-7-14)10-11-24-19(27)12-26-21(28)16-4-2-3-5-17(16)22(26)29/h2-9H,10-12H2,1H3,(H,24,27)
InChIKeyITSQCQYFXFQGSY-UHFFFAOYSA-N
XLogP3.21
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-Phenyl-1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 604477
2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1482048
3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 1115921
2-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1473490
2-{2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1473492
N-(2-diethylaminoethyl)-2,4-diphenyl-thiazole-5-carboxamide
CID 54583639
US11608337, Example 38
CID 132085772
2-methyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138670519
2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671431
2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671635
N-[4-[2-[2-(3,3-difluorocyclobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
CID 152907261
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide
CID 1262356

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide (CID 27460901) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide is Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide?
The InChIKey is ITSQCQYFXFQGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-13-18(30-20(25-13)14-6-8-15(23)9-7-14)10-11-24-19(27)12-26-21(28)16-4-2-3-5-17(16)22(26)29/h2-9H,10-12H2,1H3,(H,24,27).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide has a molecular weight of 423.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]acetamide is sourced from PubChem (CID 27460901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).