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

C30H29N7O4S — CID 118623762

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

N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118623762) has the molecular formula C30H29N7O4S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-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-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• PubChem CID: 118623762
• Molecular Formula: C30H29N7O4S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
• SMILES: CC1(C(=O)N2CCC[C@@H](Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6nc7ccccc7s6)cc5)c34)C2)COC1
• InChI: InChI=1S/C30H29N7O4S/c1-30(16-40-17-30)28(39)37-14-4-5-19(15-37)32-26-24-22(12-13-31-25(24)35-36-26)41-20-10-8-18(9-11-20)27(38)34-29-33-21-6-2-3-7-23(21)42-29/h2-3,6-13,19H,4-5,14-17H2,1H3,(H,33,34,38)(H2,31,32,35,36)/t19-/m1/s1
• InChIKey: JARYPGMYLUMVAR-LJQANCHMSA-N
• XLogP: 5.05
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	5.05
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-(3-methyloxetane-3-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-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118623762) is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-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-[[(3R)-1-(3-methyloxetane-3-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-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is CC1(C(=O)N2CCC[C@@H](Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6nc7ccccc7s6)cc5)c34)C2)COC1.

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

The InChIKey is JARYPGMYLUMVAR-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29N7O4S/c1-30(16-40-17-30)28(39)37-14-4-5-19(15-37)32-26-24-22(12-13-31-25(24)35-36-26)41-20-10-8-18(9-11-20)27(38)34-29-33-21-6-2-3-7-23(21)42-29/h2-3,6-13,19H,4-5,14-17H2,1H3,(H,33,34,38)(H2,31,32,35,36)/t19-/m1/s1.

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

N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 583.67 g/mol, XLogP of 5.05, 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-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118623762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).