3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H23N5O3S — CID 167716864

IUPAC3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNc4nc(C5CCNC5)cs4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H23N5O3S/c27-18-4-3-17(19(28)25-18)26-10-14-2-1-12(7-15(14)20(26)29)8-23-21-24-16(11-30-21)13-5-6-22-9-13/h1-2,7,11,13,17,22H,3-6,8-10H2,(H,23,24)(H,25,27,28)
InChIKeyCZPFCTSKCHBUHT-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.59
Rot. Bonds5

About 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167716864) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167716864
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNc4nc(C5CCNC5)cs4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H23N5O3S/c27-18-4-3-17(19(28)25-18)26-10-14-2-1-12(7-15(14)20(26)29)8-23-21-24-16(11-30-21)13-5-6-22-9-13/h1-2,7,11,13,17,22H,3-6,8-10H2,(H,23,24)(H,25,27,28)
InChIKeyCZPFCTSKCHBUHT-UHFFFAOYSA-N
XLogP1.59
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.59
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-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724906
3-[5-[[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740918
3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729338
3-[3-oxo-5-[[(4-piperidin-4-yl-1,3-oxazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738643
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717538
3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722415
3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717072
3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724757
3-[5-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721264
3-[5-[[(4-amino-2-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723792
3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738000

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167716864) is 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNc4nc(C5CCNC5)cs4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CZPFCTSKCHBUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-18-4-3-17(19(28)25-18)26-10-14-2-1-12(7-15(14)20(26)29)8-23-21-24-16(11-30-21)13-5-6-22-9-13/h1-2,7,11,13,17,22H,3-6,8-10H2,(H,23,24)(H,25,27,28).
What are the key properties of 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 425.51 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167716864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).