1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C23H20N4O6S — CID 55468721

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O6S/c1-13-2-3-14(8-18(13)27(30)31)17-12-34-23(24-17)25-22(29)15-9-21(28)26(11-15)16-4-5-19-20(10-16)33-7-6-32-19/h2-5,8,10,12,15H,6-7,9,11H2,1H3,(H,24,25,29)
InChIKeyQBPKCTOXVVTNIW-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.79
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55468721) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55468721
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O6S/c1-13-2-3-14(8-18(13)27(30)31)17-12-34-23(24-17)25-22(29)15-9-21(28)26(11-15)16-4-5-19-20(10-16)33-7-6-32-19/h2-5,8,10,12,15H,6-7,9,11H2,1H3,(H,24,25,29)
InChIKeyQBPKCTOXVVTNIW-UHFFFAOYSA-N
XLogP3.79
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55536307
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 25353564
(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
1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55334112
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46569326
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8004745
(3S)-1-(4-methylphenyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2218521
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-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46671664
(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-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
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 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 55468721) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QBPKCTOXVVTNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-13-2-3-14(8-18(13)27(30)31)17-12-34-23(24-17)25-22(29)15-9-21(28)26(11-15)16-4-5-19-20(10-16)33-7-6-32-19/h2-5,8,10,12,15H,6-7,9,11H2,1H3,(H,24,25,29).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55468721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).