N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide

C25H28N4O4S — CID 167230688

IUPACN-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
SMILESCN(C)Cc1ccc([C@H](CS)NC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C25H28N4O4S/c1-28(2)12-15-3-5-16(6-4-15)20(14-34)26-23(31)17-7-8-19-18(11-17)13-29(25(19)33)21-9-10-22(30)27-24(21)32/h3-8,11,20-21,34H,9-10,12-14H2,1-2H3,(H,26,31)(H,27,30,32)/t20-,21-/m0/s1
InChIKeyFXMSYIZZIMIHQO-SFTDATJTSA-N
MW480.59 g/mol
LogP1.91
Rot. Bonds7

About N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide

N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 167230688) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
PubChem CID167230688
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
SMILESCN(C)Cc1ccc([C@H](CS)NC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C25H28N4O4S/c1-28(2)12-15-3-5-16(6-4-15)20(14-34)26-23(31)17-7-8-19-18(11-17)13-29(25(19)33)21-9-10-22(30)27-24(21)32/h3-8,11,20-21,34H,9-10,12-14H2,1-2H3,(H,26,31)(H,27,30,32)/t20-,21-/m0/s1
InChIKeyFXMSYIZZIMIHQO-SFTDATJTSA-N
XLogP1.91
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338838
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]-3H-isoindole-5-carboxamide
CID 155338913
N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167230693
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 166425969
N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338947
N-[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338801
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338795
N-[(R)-cyclopentyl(phenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231155
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide (CID 167230688) is N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide is CN(C)Cc1ccc([C@H](CS)NC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is FXMSYIZZIMIHQO-SFTDATJTSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-28(2)12-15-3-5-16(6-4-15)20(14-34)26-23(31)17-7-8-19-18(11-17)13-29(25(19)33)21-9-10-22(30)27-24(21)32/h3-8,11,20-21,34H,9-10,12-14H2,1-2H3,(H,26,31)(H,27,30,32)/t20-,21-/m0/s1.
What are the key properties of N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide?
N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(dimethylamino)methyl]phenyl]-2-sulfanylethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 167230688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).