1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C23H20FN3O4S — CID 55344939

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1sc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4S/c1-13-21(14-2-4-16(24)5-3-14)25-23(32-13)26-22(29)15-10-20(28)27(12-15)17-6-7-18-19(11-17)31-9-8-30-18/h2-7,11,15H,8-10,12H2,1H3,(H,25,26,29)
InChIKeyPXWOQMNXQGSZKH-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.02
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55344939) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55344939
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1sc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4S/c1-13-21(14-2-4-16(24)5-3-14)25-23(32-13)26-22(29)15-10-20(28)27(12-15)17-6-7-18-19(11-17)31-9-8-30-18/h2-7,11,15H,8-10,12H2,1H3,(H,25,26,29)
InChIKeyPXWOQMNXQGSZKH-UHFFFAOYSA-N
XLogP4.02
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8012074
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9097641
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383821
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4800741
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 46528847
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8004745
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 2413273
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 43027615
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 41081126
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 55636668
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 55344939) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1sc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1-c1ccc(F)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PXWOQMNXQGSZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-13-21(14-2-4-16(24)5-3-14)25-23(32-13)26-22(29)15-10-20(28)27(12-15)17-6-7-18-19(11-17)31-9-8-30-18/h2-7,11,15H,8-10,12H2,1H3,(H,25,26,29).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55344939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).