3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide

C31H32N6O4S — CID 59506940

About 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide (PubChem CID 59506940) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide
• PubChem CID: 59506940
• Molecular Formula: C31H32N6O4S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.22
• IUPAC Name: 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CN3CCC(O)CC3)sc2n1
• InChI: InChI=1S/C31H32N6O4S/c1-19-7-8-22(33-28(40)20-5-4-6-21(15-20)31(2,3)18-32)16-25(19)41-27-10-9-24-29(36-27)42-30(34-24)35-26(39)17-37-13-11-23(38)12-14-37/h4-10,15-16,23,38H,11-14,17H2,1-3H3,(H,33,40)(H,34,35,39)
• InChIKey: GVPOGLROSBQSDO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 140.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide (CID 59506940) is 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CN3CCC(O)CC3)sc2n1.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide?

The InChIKey is GVPOGLROSBQSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-19-7-8-22(33-28(40)20-5-4-6-21(15-20)31(2,3)18-32)16-25(19)41-27-10-9-24-29(36-27)42-30(34-24)35-26(39)17-37-13-11-23(38)12-14-37/h4-10,15-16,23,38H,11-14,17H2,1-3H3,(H,33,40)(H,34,35,39).

What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide?

3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide has a molecular weight of 584.70 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide is sourced from PubChem (CID 59506940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).