4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide

C22H24BrN3O3S — CID 46522651

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H24BrN3O3S/c23-15-7-8-16-17(13-15)22(29)26(21(16)28)11-3-6-20(27)24-14-18(19-5-4-12-30-19)25-9-1-2-10-25/h4-5,7-8,12-13,18H,1-3,6,9-11,14H2,(H,24,27)
InChIKeyNAIFKIGIWMCTGJ-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.84
Rot. Bonds8

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide (PubChem CID 46522651) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
PubChem CID46522651
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H24BrN3O3S/c23-15-7-8-16-17(13-15)22(29)26(21(16)28)11-3-6-20(27)24-14-18(19-5-4-12-30-19)25-9-1-2-10-25/h4-5,7-8,12-13,18H,1-3,6,9-11,14H2,(H,24,27)
InChIKeyNAIFKIGIWMCTGJ-UHFFFAOYSA-N
XLogP3.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide
CID 46512738
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940
4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide
CID 122265180
N-(3-amino-2-methylpropyl)-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 119998242
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 8798720
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
5-bromo-2-hydroxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006527
3-bromo-N-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]benzamide
CID 55378248
5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
CID 55377124
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
2-(4-hydroxyphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 78822033

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide (CID 46522651) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?
The InChIKey is NAIFKIGIWMCTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c23-15-7-8-16-17(13-15)22(29)26(21(16)28)11-3-6-20(27)24-14-18(19-5-4-12-30-19)25-9-1-2-10-25/h4-5,7-8,12-13,18H,1-3,6,9-11,14H2,(H,24,27).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide has a molecular weight of 490.42 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 46522651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).