(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C20H20N6O4S — CID 137298323

About (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 137298323) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• PubChem CID: 137298323
• Molecular Formula: C20H20N6O4S
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.13
• IUPAC Name: (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• SMILES: CN1Cc2cc(Nc3nn([C@H]4COCCC4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
• InChI: InChI=1S/C20H20N6O4S/c1-25-10-13-8-14(2-3-17(13)31(25,28)29)23-19-18-15(4-6-22-20(18)27)26(24-19)16-11-30-7-5-12(16)9-21/h2-4,6,8,12,16H,5,7,10-11H2,1H3,(H,22,27)(H,23,24)/t12?,16-/m0/s1
• InChIKey: WARJRGMGBDXTSQ-INSVYWFGSA-N
• XLogP: 1.70
• TPSA: 133.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The IUPAC name of (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 137298323) is (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

What is the SMILES notation for (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The canonical SMILES for (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is CN1Cc2cc(Nc3nn([C@H]4COCCC4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O.

What is the InChIKey of (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The InChIKey is WARJRGMGBDXTSQ-INSVYWFGSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-25-10-13-8-14(2-3-17(13)31(25,28)29)23-19-18-15(4-6-22-20(18)27)26(24-19)16-11-30-7-5-12(16)9-21/h2-4,6,8,12,16H,5,7,10-11H2,1H3,(H,22,27)(H,23,24)/t12?,16-/m0/s1.

What are the key properties of (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 440.49 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 137298323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).