(3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C20H18N6O2S — CID 137298380

About (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

(3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 137298380) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• PubChem CID: 137298380
• Molecular Formula: C20H18N6O2S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.12
• IUPAC Name: (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• SMILES: Cc1nc2ccc(Nc3nn([C@H]4COCCC4C#N)c4cc[nH]c(=O)c34)cc2s1
• InChI: InChI=1S/C20H18N6O2S/c1-11-23-14-3-2-13(8-17(14)29-11)24-19-18-15(4-6-22-20(18)27)26(25-19)16-10-28-7-5-12(16)9-21/h2-4,6,8,12,16H,5,7,10H2,1H3,(H,22,27)(H,24,25)/t12?,16-/m0/s1
• InChIKey: VXJWYZRDVLGCKC-INSVYWFGSA-N
• XLogP: 3.49
• TPSA: 108.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The IUPAC name of (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 137298380) is (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-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-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The canonical SMILES for (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is Cc1nc2ccc(Nc3nn([C@H]4COCCC4C#N)c4cc[nH]c(=O)c34)cc2s1.

What is the InChIKey of (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The InChIKey is VXJWYZRDVLGCKC-INSVYWFGSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-11-23-14-3-2-13(8-17(14)29-11)24-19-18-15(4-6-22-20(18)27)26(25-19)16-10-28-7-5-12(16)9-21/h2-4,6,8,12,16H,5,7,10H2,1H3,(H,22,27)(H,24,25)/t12?,16-/m0/s1.

What are the key properties of (3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

(3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 406.47 g/mol, XLogP of 3.49, 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-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 137298380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).