N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide

C23H25N3O4S — CID 166425717

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)s1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)18-8-6-15(31-18)11-24-20(28)13-4-5-14-12-26(22(30)16(14)10-13)17-7-9-19(27)25-21(17)29/h4-6,8,10,17H,7,9,11-12H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeyXJIAVDQFVXXUPK-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.74
Rot. Bonds4

About N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide

N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide (PubChem CID 166425717) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
PubChem CID166425717
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)s1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)18-8-6-15(31-18)11-24-20(28)13-4-5-14-12-26(22(30)16(14)10-13)17-7-9-19(27)25-21(17)29/h4-6,8,10,17H,7,9,11-12H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeyXJIAVDQFVXXUPK-UHFFFAOYSA-N
XLogP2.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 166426009
N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 166426269
4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-4-methylpentanoic acid
CID 166426015
2-[1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclopentyl]acetic acid
CID 166426025
2-(2,6-dioxopiperidin-3-yl)-N-(4-ethylsulfonylbenzoyl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023258
2-(4-tert-butylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2-oxoacetamide
CID 155316213
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 166426013
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
CID 175891825
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023236
N-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3-hydroxybenzamide
CID 177262491

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide (CID 166425717) is N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)s1.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide?
The InChIKey is XJIAVDQFVXXUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2,3)18-8-6-15(31-18)11-24-20(28)13-4-5-14-12-26(22(30)16(14)10-13)17-7-9-19(27)25-21(17)29/h4-6,8,10,17H,7,9,11-12H2,1-3H3,(H,24,28)(H,25,27,29).
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide?
N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide is sourced from PubChem (CID 166425717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).