3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H19N5O3S — CID 167725426

IUPAC3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ncc(CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)s1
InChIInChI=1S/C18H19N5O3S/c19-18-21-8-11(27-18)7-20-6-10-2-1-3-12-13(10)9-23(17(12)26)14-4-5-15(24)22-16(14)25/h1-3,8,14,20H,4-7,9H2,(H2,19,21)(H,22,24,25)
InChIKeyCRLFXJFVWJTPQY-UHFFFAOYSA-N
MW385.45 g/mol
LogP0.78
Rot. Bonds5

About 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167725426) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167725426
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ncc(CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)s1
InChIInChI=1S/C18H19N5O3S/c19-18-21-8-11(27-18)7-20-6-10-2-1-3-12-13(10)9-23(17(12)26)14-4-5-15(24)22-16(14)25/h1-3,8,14,20H,4-7,9H2,(H2,19,21)(H,22,24,25)
InChIKeyCRLFXJFVWJTPQY-UHFFFAOYSA-N
XLogP0.78
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 50.78
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-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722046
3-[7-[[2-(2-aminophenoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732055
3-[7-[[2-(azetidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742706
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[[(3-amino-2,2-difluoropropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715676
3-[7-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742587
3-[7-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731522
3-[7-[[(8-amino-8-methylnonyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724534
3-[7-[[[(2S)-2-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742117
3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721807
3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729422

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167725426) is 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncc(CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)s1.
What is the InChIKey of 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CRLFXJFVWJTPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c19-18-21-8-11(27-18)7-20-6-10-2-1-3-12-13(10)9-23(17(12)26)14-4-5-15(24)22-16(14)25/h1-3,8,14,20H,4-7,9H2,(H2,19,21)(H,22,24,25).
What are the key properties of 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 385.45 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167725426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).