(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C20H17N3O4S — CID 8004745

IUPAC(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H17N3O4S/c24-18-9-12(19(25)22-20-21-14-3-1-2-4-17(14)28-20)11-23(18)13-5-6-15-16(10-13)27-8-7-26-15/h1-6,10,12H,7-9,11H2,(H,21,22,25)/t12-/m1/s1
InChIKeyOQOQUFISJFAZEX-GFCCVEGCSA-N
MW395.44 g/mol
LogP3.06
Rot. Bonds3

About (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 8004745) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID8004745
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H17N3O4S/c24-18-9-12(19(25)22-20-21-14-3-1-2-4-17(14)28-20)11-23(18)13-5-6-15-16(10-13)27-8-7-26-15/h1-6,10,12H,7-9,11H2,(H,21,22,25)/t12-/m1/s1
InChIKeyOQOQUFISJFAZEX-GFCCVEGCSA-N
XLogP3.06
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 46823836
(3R)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1088299
1-(4-acetamidophenyl)-N-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17119982
(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)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
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
N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 45490957
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)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 41136120
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 8004745) is (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1nc2ccccc2s1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OQOQUFISJFAZEX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-18-9-12(19(25)22-20-21-14-3-1-2-4-17(14)28-20)11-23(18)13-5-6-15-16(10-13)27-8-7-26-15/h1-6,10,12H,7-9,11H2,(H,21,22,25)/t12-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 8004745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).