N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

C31H34N8O3S — CID 118623813

About N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118623813) has the molecular formula C31H34N8O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• PubChem CID: 118623813
• Molecular Formula: C31H34N8O3S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.25
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• SMILES: CN(C)CCCC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1
• InChI: InChI=1S/C31H34N8O3S/c1-38(2)17-6-10-26(40)39-18-5-7-21(19-39)33-29-27-24(15-16-32-28(27)36-37-29)42-22-13-11-20(12-14-22)30(41)35-31-34-23-8-3-4-9-25(23)43-31/h3-4,8-9,11-16,21H,5-7,10,17-19H2,1-2H3,(H,34,35,41)(H2,32,33,36,37)/t21-/m1/s1
• InChIKey: CNFYOSBGNKWLLS-OAQYLSRUSA-N
• XLogP: 5.36
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118623813) is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is CN(C)CCCC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

The InChIKey is CNFYOSBGNKWLLS-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34N8O3S/c1-38(2)17-6-10-26(40)39-18-5-7-21(19-39)33-29-27-24(15-16-32-28(27)36-37-29)42-22-13-11-20(12-14-22)30(41)35-31-34-23-8-3-4-9-25(23)43-31/h3-4,8-9,11-16,21H,5-7,10,17-19H2,1-2H3,(H,34,35,41)(H2,32,33,36,37)/t21-/m1/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?

N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 598.73 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118623813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).