1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C20H17N3O4S — CID 46589855

IUPAC1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O4S/c1-22(20-21-14-4-2-3-5-17(14)28-20)19(25)12-8-18(24)23(10-12)13-6-7-15-16(9-13)27-11-26-15/h2-7,9,12H,8,10-11H2,1H3
InChIKeyCWVVUIQTIMHGNE-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.04
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 46589855) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID46589855
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O4S/c1-22(20-21-14-4-2-3-5-17(14)28-20)19(25)12-8-18(24)23(10-12)13-6-7-15-16(9-13)27-11-26-15/h2-7,9,12H,8,10-11H2,1H3
InChIKeyCWVVUIQTIMHGNE-UHFFFAOYSA-N
XLogP3.04
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 2115355
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8004745
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 46569591
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55581832
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 46823836
(4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 25437853
N-(1,3-benzothiazol-2-yl)-N-methyloxane-4-carboxamide
CID 34256873
1-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55587841
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 38589941

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 46589855) is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CWVVUIQTIMHGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-22(20-21-14-4-2-3-5-17(14)28-20)19(25)12-8-18(24)23(10-12)13-6-7-15-16(9-13)27-11-26-15/h2-7,9,12H,8,10-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46589855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).