methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H19N3O6S — CID 55383821

IUPACmethyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C
InChIInChI=1S/C19H19N3O6S/c1-10-16(18(25)26-2)29-19(20-10)21-17(24)11-7-15(23)22(9-11)12-3-4-13-14(8-12)28-6-5-27-13/h3-4,8,11H,5-7,9H2,1-2H3,(H,20,21,24)
InChIKeyUROOVLOTOGLEAR-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55383821) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55383821
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Namemethyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C
InChIInChI=1S/C19H19N3O6S/c1-10-16(18(25)26-2)29-19(20-10)21-17(24)11-7-15(23)22(9-11)12-3-4-13-14(8-12)28-6-5-27-13/h3-4,8,11H,5-7,9H2,1-2H3,(H,20,21,24)
InChIKeyUROOVLOTOGLEAR-UHFFFAOYSA-N
XLogP2.00
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 41081126
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4800741
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8004745
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
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
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6493237
methyl 2-[[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 94871389
methyl 2-[[(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 96556712
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C.
What is the InChIKey of methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UROOVLOTOGLEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-10-16(18(25)26-2)29-19(20-10)21-17(24)11-7-15(23)22(9-11)12-3-4-13-14(8-12)28-6-5-27-13/h3-4,8,11H,5-7,9H2,1-2H3,(H,20,21,24).
What are the key properties of methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55383821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).