4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C19H18N4OS — CID 155959977

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nccc(N3CCC(c4nc5ccccc5s4)CC3)c21
InChIInChI=1S/C19H18N4OS/c24-18-17-14(11-21-18)20-8-5-15(17)23-9-6-12(7-10-23)19-22-13-3-1-2-4-16(13)25-19/h1-5,8,12H,6-7,9-11H2,(H,21,24)
InChIKeySXVJEEDETJQUKV-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.32
Rot. Bonds2

About 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 155959977) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID155959977
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nccc(N3CCC(c4nc5ccccc5s4)CC3)c21
InChIInChI=1S/C19H18N4OS/c24-18-17-14(11-21-18)20-8-5-15(17)23-9-6-12(7-10-23)19-22-13-3-1-2-4-16(13)25-19/h1-5,8,12H,6-7,9-11H2,(H,21,24)
InChIKeySXVJEEDETJQUKV-UHFFFAOYSA-N
XLogP3.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
[4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid
CID 70424622
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 3670245
6-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133313359
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046487
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4825491

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 155959977) is 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nccc(N3CCC(c4nc5ccccc5s4)CC3)c21.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SXVJEEDETJQUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c24-18-17-14(11-21-18)20-8-5-15(17)23-9-6-12(7-10-23)19-22-13-3-1-2-4-16(13)25-19/h1-5,8,12H,6-7,9-11H2,(H,21,24).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 350.45 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 155959977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).