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

C20H21N5O3S — CID 167724906

IUPAC3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4nc(C5CNC5)cs4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H21N5O3S/c26-17-4-3-16(18(27)24-17)25-9-12-5-11(1-2-14(12)19(25)28)6-22-20-23-15(10-29-20)13-7-21-8-13/h1-2,5,10,13,16,21H,3-4,6-9H2,(H,22,23)(H,24,26,27)
InChIKeyDQSXMTVLHWEUMZ-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.20
Rot. Bonds5

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

3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724906) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724906
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4nc(C5CNC5)cs4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H21N5O3S/c26-17-4-3-16(18(27)24-17)25-9-12-5-11(1-2-14(12)19(25)28)6-22-20-23-15(10-29-20)13-7-21-8-13/h1-2,5,10,13,16,21H,3-4,6-9H2,(H,22,23)(H,24,26,27)
InChIKeyDQSXMTVLHWEUMZ-UHFFFAOYSA-N
XLogP1.20
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

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
3-[5-[[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740918
3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729548
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
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-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735238
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-[[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
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
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[[1-(azetidin-3-ylmethyl)cyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731720

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNc4nc(C5CNC5)cs4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DQSXMTVLHWEUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c26-17-4-3-16(18(27)24-17)25-9-12-5-11(1-2-14(12)19(25)28)6-22-20-23-15(10-29-20)13-7-21-8-13/h1-2,5,10,13,16,21H,3-4,6-9H2,(H,22,23)(H,24,26,27).
What are the key properties of 3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 411.49 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).