4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide

C21H17BrN4O3S — CID 108748995

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCc1csc(-c2cccnc2)n1
InChIInChI=1S/C21H17BrN4O3S/c22-14-5-6-16-17(9-14)21(29)26(20(16)28)8-2-4-18(27)24-11-15-12-30-19(25-15)13-3-1-7-23-10-13/h1,3,5-7,9-10,12H,2,4,8,11H2,(H,24,27)
InChIKeyRYAKTVKQUVETDE-UHFFFAOYSA-N
MW485.36 g/mol
LogP3.66
Rot. Bonds7

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide (PubChem CID 108748995) has the molecular formula C21H17BrN4O3S and a molecular weight of 485.36 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
PubChem CID108748995
Molecular FormulaC21H17BrN4O3S
Molecular Weight485.36 g/mol
Exact Mass484.02
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCc1csc(-c2cccnc2)n1
InChIInChI=1S/C21H17BrN4O3S/c22-14-5-6-16-17(9-14)21(29)26(20(16)28)8-2-4-18(27)24-11-15-12-30-19(25-15)13-3-1-7-23-10-13/h1,3,5-7,9-10,12H,2,4,8,11H2,(H,24,27)
InChIKeyRYAKTVKQUVETDE-UHFFFAOYSA-N
XLogP3.66
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.66
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

4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108770983
2-(4-bromophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749094
5-oxo-5-phenyl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pentanamide
CID 108749073
2-(furan-2-ylmethyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide
CID 108749021
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108810268
N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925634
4-(1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 889544
N-[[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108926388
2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione
CID 91901612
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(furan-3-ylmethyl)butanamide
CID 55703106
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
4-(1,3-dioxoisoindol-2-yl)-N-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]butanamide
CID 110318736

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide (CID 108748995) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCc1csc(-c2cccnc2)n1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide?
The InChIKey is RYAKTVKQUVETDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3S/c22-14-5-6-16-17(9-14)21(29)26(20(16)28)8-2-4-18(27)24-11-15-12-30-19(25-15)13-3-1-7-23-10-13/h1,3,5-7,9-10,12H,2,4,8,11H2,(H,24,27).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide has a molecular weight of 485.36 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide is sourced from PubChem (CID 108748995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).