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

C22H24N6O3S — CID 137089791

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

2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 137089791) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• PubChem CID: 137089791
• Molecular Formula: C22H24N6O3S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.16
• IUPAC Name: 2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• SMILES: CC1c2cc(Nc3nn(C4CCCCC4C#N)c4cc[nH]c(=O)c34)ccc2S(=O)(=O)N1C
• InChI: InChI=1S/C22H24N6O3S/c1-13-16-11-15(7-8-19(16)32(30,31)27(13)2)25-21-20-18(9-10-24-22(20)29)28(26-21)17-6-4-3-5-14(17)12-23/h7-11,13-14,17H,3-6H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: DXSPJGVGWQOVBS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 123.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 137089791) is 2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

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

The canonical SMILES for 2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is CC1c2cc(Nc3nn(C4CCCCC4C#N)c4cc[nH]c(=O)c34)ccc2S(=O)(=O)N1C.

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

The InChIKey is DXSPJGVGWQOVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-13-16-11-15(7-8-19(16)32(30,31)27(13)2)25-21-20-18(9-10-24-22(20)29)28(26-21)17-6-4-3-5-14(17)12-23/h7-11,13-14,17H,3-6H2,1-2H3,(H,24,29)(H,25,26).

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

2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 452.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 137089791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).