(3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide

C21H19N3O5S — CID 31965632

IUPAC(3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(-c2ccc(CNC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)o2)cs1
InChIInChI=1S/C21H19N3O5S/c1-12-23-16(10-30-12)17-5-3-15(29-17)8-22-21(26)13-6-20(25)24(9-13)14-2-4-18-19(7-14)28-11-27-18/h2-5,7,10,13H,6,8-9,11H2,1H3,(H,22,26)/t13-/m1/s1
InChIKeyNYEJFPZYMRZVFX-CYBMUJFWSA-N
MW425.47 g/mol
LogP3.11
Rot. Bonds5

About (3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 31965632) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID31965632
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name(3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(-c2ccc(CNC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)o2)cs1
InChIInChI=1S/C21H19N3O5S/c1-12-23-16(10-30-12)17-5-3-15(29-17)8-22-21(26)13-6-20(25)24(9-13)14-2-4-18-19(7-14)28-11-27-18/h2-5,7,10,13H,6,8-9,11H2,1H3,(H,22,26)/t13-/m1/s1
InChIKeyNYEJFPZYMRZVFX-CYBMUJFWSA-N
XLogP3.11
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 43060186
1-(1,3-benzodioxol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 134059665
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792285
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971
(3S)-1-(4-methylphenyl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 8941012
(3R)-1-(4-methylphenyl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 8941004
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55595685
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46587330
1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55711472

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (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) is (3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide is Cc1nc(-c2ccc(CNC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)o2)cs1.
What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NYEJFPZYMRZVFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-12-23-16(10-30-12)17-5-3-15(29-17)8-22-21(26)13-6-20(25)24(9-13)14-2-4-18-19(7-14)28-11-27-18/h2-5,7,10,13H,6,8-9,11H2,1H3,(H,22,26)/t13-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzodioxol-5-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 31965632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).