2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide

C22H21N3O4S — CID 86949797

IUPAC2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide
SMILESCC(C)c1nc(C(C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cs1
InChIInChI=1S/C22H21N3O4S/c1-12(2)20-24-18(11-30-20)13(3)23-19(26)14-6-7-16-17(9-14)22(28)25(21(16)27)10-15-5-4-8-29-15/h4-9,11-13H,10H2,1-3H3,(H,23,26)
InChIKeyCPLFYSVXEXALMC-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.15
Rot. Bonds6

About 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide

2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide (PubChem CID 86949797) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide
PubChem CID86949797
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide
SMILESCC(C)c1nc(C(C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cs1
InChIInChI=1S/C22H21N3O4S/c1-12(2)20-24-18(11-30-20)13(3)23-19(26)14-6-7-16-17(9-14)22(28)25(21(16)27)10-15-5-4-8-29-15/h4-9,11-13H,10H2,1-3H3,(H,23,26)
InChIKeyCPLFYSVXEXALMC-UHFFFAOYSA-N
XLogP4.15
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536
2-(furan-2-ylmethyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 26066325
2-(furan-2-ylmethyl)-1,3-dioxo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]isoindole-5-carboxamide
CID 51578753
2-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9482087
2-(furan-2-ylmethyl)-1,3-dioxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 17361516
2-(furan-2-ylmethyl)-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 31302519
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
N-[1-(1H-benzimidazol-2-yl)propyl]-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 86883675
methyl 2-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-phenylpropanoate
CID 4789733
2-(furan-2-ylmethyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide
CID 108749021
2-(furan-2-ylmethyl)-1,3-dioxo-N-[3-(pyridine-4-carbonylamino)phenyl]isoindole-5-carboxamide
CID 55610660
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491051

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide?
The IUPAC name of 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide (CID 86949797) is 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide is CC(C)c1nc(C(C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cs1.
What is the InChIKey of 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide?
The InChIKey is CPLFYSVXEXALMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-12(2)20-24-18(11-30-20)13(3)23-19(26)14-6-7-16-17(9-14)22(28)25(21(16)27)10-15-5-4-8-29-15/h4-9,11-13H,10H2,1-3H3,(H,23,26).
What are the key properties of 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide?
2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-1,3-dioxo-N-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]isoindole-5-carboxamide is sourced from PubChem (CID 86949797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).