6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one

C19H18N4O2S — CID 71149609

IUPAC6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2c(NC3COC3)ccnc2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C19H18N4O2S/c24-19-18-14(21-12-10-25-11-12)5-7-20-15(18)9-23(19)8-6-17-22-13-3-1-2-4-16(13)26-17/h1-5,7,12H,6,8-11H2,(H,20,21)
InChIKeyTXAVYVFJXWURSF-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.70
Rot. Bonds5

About 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 71149609) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID71149609
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2c(NC3COC3)ccnc2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C19H18N4O2S/c24-19-18-14(21-12-10-25-11-12)5-7-20-15(18)9-23(19)8-6-17-22-13-3-1-2-4-16(13)26-17/h1-5,7,12H,6,8-11H2,(H,20,21)
InChIKeyTXAVYVFJXWURSF-UHFFFAOYSA-N
XLogP2.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149524
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149724
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 71149229
2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
CID 86296477
2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one
CID 71149498
2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole
CID 141362094
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 159485915
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 43512900
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
4-morpholin-4-yl-6-[2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149556
3-(1,3-benzothiazol-2-yl)-N-[[(3S)-oxolan-3-yl]methyl]propanamide
CID 94171701

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 71149609) is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2c(NC3COC3)ccnc2CN1CCc1nc2ccccc2s1.
What is the InChIKey of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is TXAVYVFJXWURSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-19-18-14(21-12-10-25-11-12)5-7-20-15(18)9-23(19)8-6-17-22-13-3-1-2-4-16(13)26-17/h1-5,7,12H,6,8-11H2,(H,20,21).
What are the key properties of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 366.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 71149609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).