5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide

C25H21N3O4S — CID 60570843

IUPAC5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide
SMILESCCC1(c2ccc(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)cc2)CCC(=O)NC1=O
InChIInChI=1S/C25H21N3O4S/c1-2-25(14-13-21(29)28-24(25)31)15-7-9-16(10-8-15)26-22(30)18-11-12-19(32-18)23-27-17-5-3-4-6-20(17)33-23/h3-12H,2,13-14H2,1H3,(H,26,30)(H,28,29,31)
InChIKeyKDWQQZRYBXRULB-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.89
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide (PubChem CID 60570843) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide
PubChem CID60570843
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide
SMILESCCC1(c2ccc(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)cc2)CCC(=O)NC1=O
InChIInChI=1S/C25H21N3O4S/c1-2-25(14-13-21(29)28-24(25)31)15-7-9-16(10-8-15)26-22(30)18-11-12-19(32-18)23-27-17-5-3-4-6-20(17)33-23/h3-12H,2,13-14H2,1H3,(H,26,30)(H,28,29,31)
InChIKeyKDWQQZRYBXRULB-UHFFFAOYSA-N
XLogP4.89
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide
CID 41062159
5-bromo-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 86807048
N-(3-acetamido-4-fluorophenyl)-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 55531872
5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
N-(5-benzamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 60517836
5-(1,3-benzothiazol-2-yl)-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 46441275
N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 71685436
N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzamide
CID 60576721
N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-3,4-dimethylbenzamide
CID 94533339
5-(1,3-benzothiazol-2-yl)-N-cyclopropylfuran-2-carboxamide
CID 9079985
5-(1,3-benzothiazol-2-yl)-N-[2-[(dimethylamino)methyl]phenyl]furan-2-carboxamide
CID 46431780
5-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)furan-2-carboxamide
CID 55501236

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide (CID 60570843) is 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide is CCC1(c2ccc(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)cc2)CCC(=O)NC1=O.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide?
The InChIKey is KDWQQZRYBXRULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-2-25(14-13-21(29)28-24(25)31)15-7-9-16(10-8-15)26-22(30)18-11-12-19(32-18)23-27-17-5-3-4-6-20(17)33-23/h3-12H,2,13-14H2,1H3,(H,26,30)(H,28,29,31).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 60570843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).