3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C22H25N5O3S — CID 167715357

IUPAC3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCCc4nc5c(s4)CNCC5)c3C2=O)C(=O)N1
InChIInChI=1S/C22H25N5O3S/c28-18-5-4-16(21(29)26-18)27-12-14-3-1-2-13(20(14)22(27)30)10-23-9-7-19-25-15-6-8-24-11-17(15)31-19/h1-3,16,23-24H,4-12H2,(H,26,28,29)
InChIKeyMJZGCTPTZTVNAV-UHFFFAOYSA-N
MW439.54 g/mol
LogP0.88
Rot. Bonds6

About 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167715357) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167715357
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCCc4nc5c(s4)CNCC5)c3C2=O)C(=O)N1
InChIInChI=1S/C22H25N5O3S/c28-18-5-4-16(21(29)26-18)27-12-14-3-1-2-13(20(14)22(27)30)10-23-9-7-19-25-15-6-8-24-11-17(15)31-19/h1-3,16,23-24H,4-12H2,(H,26,28,29)
InChIKeyMJZGCTPTZTVNAV-UHFFFAOYSA-N
XLogP0.88
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-oxo-4-[(2-piperidin-4-yloxyethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736328
3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742262
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[4-[[(8-amino-8-methylnonyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724734
3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732299
3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727346
3-[4-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739062
3-[3-oxo-4-[(3-pyrrolidin-2-ylpropylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723243
3-[3-oxo-4-[[(5-pyrrolidin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735839
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290
3-[4-[(2-azabicyclo[2.1.1]hexan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714992
3-[4-[[(3-ethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720864

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167715357) is 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNCCc4nc5c(s4)CNCC5)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MJZGCTPTZTVNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c28-18-5-4-16(21(29)26-18)27-12-14-3-1-2-13(20(14)22(27)30)10-23-9-7-19-25-15-6-8-24-11-17(15)31-19/h1-3,16,23-24H,4-12H2,(H,26,28,29).
What are the key properties of 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 439.54 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167715357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).