3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H22N4O5S — CID 167735116

IUPAC3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CS(=O)(=O)CC1NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H22N4O5S/c19-13-8-28(26,27)9-14(13)20-6-10-2-1-3-11-12(10)7-22(18(11)25)15-4-5-16(23)21-17(15)24/h1-3,13-15,20H,4-9,19H2,(H,21,23,24)
InChIKeyBXQNBOQWTNIJNS-UHFFFAOYSA-N
MW406.46 g/mol
LogP-1.34
Rot. Bonds4

About 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735116) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167735116
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CS(=O)(=O)CC1NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H22N4O5S/c19-13-8-28(26,27)9-14(13)20-6-10-2-1-3-11-12(10)7-22(18(11)25)15-4-5-16(23)21-17(15)24/h1-3,13-15,20H,4-9,19H2,(H,21,23,24)
InChIKeyBXQNBOQWTNIJNS-UHFFFAOYSA-N
XLogP-1.34
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715851
3-[7-[[[(3S,4R)-4-amino-1,1-dioxothian-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727199
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
3-[7-[[[(3S,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726149
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[[5-(hydroxymethyl)azepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719809
3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735038
3-[7-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715937
3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724119
3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736879
3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731478

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735116) is 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1CS(=O)(=O)CC1NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BXQNBOQWTNIJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c19-13-8-28(26,27)9-14(13)20-6-10-2-1-3-11-12(10)7-22(18(11)25)15-4-5-16(23)21-17(15)24/h1-3,13-15,20H,4-9,19H2,(H,21,23,24).
What are the key properties of 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 406.46 g/mol, XLogP of -1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).