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

C20H23N7O3S — CID 167737095

IUPAC3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4nsc(N5CCNCC5)n4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H23N7O3S/c28-16-4-3-15(17(29)23-16)27-11-13-9-12(1-2-14(13)18(27)30)10-22-19-24-20(31-25-19)26-7-5-21-6-8-26/h1-2,9,15,21H,3-8,10-11H2,(H,22,25)(H,23,28,29)
InChIKeyJSMKFEXFGNNGGX-UHFFFAOYSA-N
MW441.52 g/mol
LogP0.32
Rot. Bonds5

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

3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167737095) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167737095
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4nsc(N5CCNCC5)n4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H23N7O3S/c28-16-4-3-15(17(29)23-16)27-11-13-9-12(1-2-14(13)18(27)30)10-22-19-24-20(31-25-19)26-7-5-21-6-8-26/h1-2,9,15,21H,3-8,10-11H2,(H,22,25)(H,23,28,29)
InChIKeyJSMKFEXFGNNGGX-UHFFFAOYSA-N
XLogP0.32
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-4-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731198
3-[3-oxo-6-[[(4-piperazin-1-yl-2-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736615
3-[3-oxo-6-[[(2-piperazin-1-yl-3-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728123
3-[3-oxo-6-[[(2-oxo-2-piperazin-1-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715892
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-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 46199340
3-[3-oxo-5-[[(5-piperazin-1-yl-1,3,4-oxadiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737360
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724830
3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740957
3-[3-oxo-6-[(2-piperidin-4-yloxyanilino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739306

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167737095) is 3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNc4nsc(N5CCNCC5)n4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JSMKFEXFGNNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c28-16-4-3-15(17(29)23-16)27-11-13-9-12(1-2-14(13)18(27)30)10-22-19-24-20(31-25-19)26-7-5-21-6-8-26/h1-2,9,15,21H,3-8,10-11H2,(H,22,25)(H,23,28,29).
What are the key properties of 3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 441.52 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167737095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).