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

C21H19N3O4S — CID 108792285

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCc4ccc5c(c4)OCO5)CC3=O)ccc2s1
InChIInChI=1S/C21H19N3O4S/c1-12-23-16-8-15(3-5-19(16)29-12)24-10-14(7-20(24)25)21(26)22-9-13-2-4-17-18(6-13)28-11-27-17/h2-6,8,14H,7,9-11H2,1H3,(H,22,26)
InChIKeyPYQPEDRDIVOFNY-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.00
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108792285) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108792285
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCc4ccc5c(c4)OCO5)CC3=O)ccc2s1
InChIInChI=1S/C21H19N3O4S/c1-12-23-16-8-15(3-5-19(16)29-12)24-10-14(7-20(24)25)21(26)22-9-13-2-4-17-18(6-13)28-11-27-17/h2-6,8,14H,7,9-11H2,1H3,(H,22,26)
InChIKeyPYQPEDRDIVOFNY-UHFFFAOYSA-N
XLogP3.00
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745421
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186675
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081856
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 108792356
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 108792413
(3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 31965632
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47024223

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 108792285) is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide is Cc1nc2cc(N3CC(C(=O)NCc4ccc5c(c4)OCO5)CC3=O)ccc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PYQPEDRDIVOFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12-23-16-8-15(3-5-19(16)29-12)24-10-14(7-20(24)25)21(26)22-9-13-2-4-17-18(6-13)28-11-27-17/h2-6,8,14H,7,9-11H2,1H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108792285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).