[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone

C22H19N5O4S2 — CID 156875683

IUPAC[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone
SMILESO=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)[C@@]1(c2ccccn2)CCOC1
InChIInChI=1S/C22H19N5O4S2/c28-21(22(6-8-31-13-22)20-3-1-2-7-23-20)26-10-15-11-27(25-18(15)12-26)33(29,30)16-4-5-17-19(9-16)32-14-24-17/h1-5,7,9,11,14H,6,8,10,12-13H2/t22-/m0/s1
InChIKeyZCGIPPYKIBNOBH-QFIPXVFZSA-N
MW481.56 g/mol
LogP2.33
Rot. Bonds4

About [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone

[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone (PubChem CID 156875683) has the molecular formula C22H19N5O4S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone
PubChem CID156875683
Molecular FormulaC22H19N5O4S2
Molecular Weight481.56 g/mol
Exact Mass481.09
IUPAC Name[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone
SMILESO=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)[C@@]1(c2ccccn2)CCOC1
InChIInChI=1S/C22H19N5O4S2/c28-21(22(6-8-31-13-22)20-3-1-2-7-23-20)26-10-15-11-27(25-18(15)12-26)33(29,30)16-4-5-17-19(9-16)32-14-24-17/h1-5,7,9,11,14H,6,8,10,12-13H2/t22-/m0/s1
InChIKeyZCGIPPYKIBNOBH-QFIPXVFZSA-N
XLogP2.33
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone
CID 156875988
[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone
CID 156875997
(2S)-2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 156875978
2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 156875728
[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone
CID 156875922
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one
CID 168755264
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 156875806
(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one
CID 156876015
(2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one
CID 166782734
(2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
CID 156875734
N-[4-(hydroxymethyl)oxan-4-yl]-1,3-benzothiazole-6-carboxamide
CID 104630575
(2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
CID 156876021

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone?
The IUPAC name of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone (CID 156875683) is [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone?
The canonical SMILES for [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone is O=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)[C@@]1(c2ccccn2)CCOC1.
What is the InChIKey of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone?
The InChIKey is ZCGIPPYKIBNOBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19N5O4S2/c28-21(22(6-8-31-13-22)20-3-1-2-7-23-20)26-10-15-11-27(25-18(15)12-26)33(29,30)16-4-5-17-19(9-16)32-14-24-17/h1-5,7,9,11,14H,6,8,10,12-13H2/t22-/m0/s1.
What are the key properties of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone?
[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone has a molecular weight of 481.56 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone is sourced from PubChem (CID 156875683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).