2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione

C26H24N4O3S — CID 41301155

IUPAC2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C26H24N4O3S/c1-17-24-21(14-23(31)28(17)16-19-10-7-13-33-19)29(15-18-8-3-2-4-9-18)30(25(24)32)26-27-20-11-5-6-12-22(20)34-26/h2-6,8-9,11-12,14,19H,7,10,13,15-16H2,1H3/t19-/m1/s1
InChIKeyXYRKERQLRYSNDV-LJQANCHMSA-N
MW472.57 g/mol
LogP4.10
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione

2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 41301155) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID41301155
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C26H24N4O3S/c1-17-24-21(14-23(31)28(17)16-19-10-7-13-33-19)29(15-18-8-3-2-4-9-18)30(25(24)32)26-27-20-11-5-6-12-22(20)34-26/h2-6,8-9,11-12,14,19H,7,10,13,15-16H2,1H3/t19-/m1/s1
InChIKeyXYRKERQLRYSNDV-LJQANCHMSA-N
XLogP4.10
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione
CID 138643239
2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[(1-methyl-6-oxopiperidin-2-yl)methyl]pyrazolo[4,3-c]pyridine-3,6-dione
CID 138643229
2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione
CID 1496844
1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione
CID 159621830
4-(benzylamino)-6-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyridin-2-one
CID 51568108
4-methyl-2-(2-methylphenyl)-5-(oxolan-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 66495017
3-methyl-1-[[(2R)-oxan-2-yl]methyl]quinoxalin-2-one
CID 97196072
(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 52895344
2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728447
N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 2511300
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95882648
1-(oxolan-2-ylmethyl)-2,4,5-triphenylimidazole
CID 102110360

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione (CID 41301155) is 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1C[C@H]1CCCO1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is XYRKERQLRYSNDV-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-24-21(14-23(31)28(17)16-19-10-7-13-33-19)29(15-18-8-3-2-4-9-18)30(25(24)32)26-27-20-11-5-6-12-22(20)34-26/h2-6,8-9,11-12,14,19H,7,10,13,15-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione?
2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 472.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-benzyl-4-methyl-5-[[(2R)-oxolan-2-yl]methyl]pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 41301155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).