2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide

C22H21N3O4S — CID 24552864

IUPAC2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3ccc(-c4csc(C)n4)o3)cc2C1=O
InChIInChI=1S/C22H21N3O4S/c1-3-4-9-25-21(27)16-7-5-14(10-17(16)22(25)28)20(26)23-11-15-6-8-19(29-15)18-12-30-13(2)24-18/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,23,26)
InChIKeyVRHOLHQWGZOZMF-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.04
Rot. Bonds7

About 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 24552864) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID24552864
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3ccc(-c4csc(C)n4)o3)cc2C1=O
InChIInChI=1S/C22H21N3O4S/c1-3-4-9-25-21(27)16-7-5-14(10-17(16)22(25)28)20(26)23-11-15-6-8-19(29-15)18-12-30-13(2)24-18/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,23,26)
InChIKeyVRHOLHQWGZOZMF-UHFFFAOYSA-N
XLogP4.04
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.04
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

2-butyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 87043310
3-(1,3-dioxoisoindol-2-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]propanamide
CID 24525146
4-chloro-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]benzamide
CID 16571962
4-(difluoromethoxy)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]benzamide
CID 18205530
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 55866187
2-butylsulfanyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]acetamide
CID 30854296
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
6-methoxy-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]pyridine-3-carboxamide
CID 17469627
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 35889238
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide (CID 24552864) is 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCc3ccc(-c4csc(C)n4)o3)cc2C1=O.
What is the InChIKey of 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VRHOLHQWGZOZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-4-9-25-21(27)16-7-5-14(10-17(16)22(25)28)20(26)23-11-15-6-8-19(29-15)18-12-30-13(2)24-18/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,23,26).
What are the key properties of 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 24552864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).