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

C32H34N8O3S — CID 118636042

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

N-(1,3-benzothiazol-2-yl)-4-[[3-[[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118636042) has the molecular formula C32H34N8O3S and a molecular weight of 610.74 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[[3-[[1-(1-methylpiperidine-4-carbonyl)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-[[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• PubChem CID: 118636042
• Molecular Formula: C32H34N8O3S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.25
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-[[3-[[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• SMILES: CN1CCC(C(=O)N2CCCC(Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6nc7ccccc7s6)cc5)c34)C2)CC1
• InChI: InChI=1S/C32H34N8O3S/c1-39-17-13-21(14-18-39)31(42)40-16-4-5-22(19-40)34-29-27-25(12-15-33-28(27)37-38-29)43-23-10-8-20(9-11-23)30(41)36-32-35-24-6-2-3-7-26(24)44-32/h2-3,6-12,15,21-22H,4-5,13-14,16-19H2,1H3,(H,35,36,41)(H2,33,34,37,38)
• InChIKey: SWOSXUHEKHLUNK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
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-[[1-(1-methylpiperidine-4-carbonyl)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-[[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118636042) is N-(1,3-benzothiazol-2-yl)-4-[[3-[[1-(1-methylpiperidine-4-carbonyl)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-[[1-(1-methylpiperidine-4-carbonyl)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-[[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is CN1CCC(C(=O)N2CCCC(Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6nc7ccccc7s6)cc5)c34)C2)CC1.

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

The InChIKey is SWOSXUHEKHLUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O3S/c1-39-17-13-21(14-18-39)31(42)40-16-4-5-22(19-40)34-29-27-25(12-15-33-28(27)37-38-29)43-23-10-8-20(9-11-23)30(41)36-32-35-24-6-2-3-7-26(24)44-32/h2-3,6-12,15,21-22H,4-5,13-14,16-19H2,1H3,(H,35,36,41)(H2,33,34,37,38).

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

N-(1,3-benzothiazol-2-yl)-4-[[3-[[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 610.74 g/mol, XLogP of 5.36, 7 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-[[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118636042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).