3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide

C33H36N6O3S — CID 152925659

About 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide (PubChem CID 152925659) has the molecular formula C33H36N6O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide
• PubChem CID: 152925659
• Molecular Formula: C33H36N6O3S
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.26
• IUPAC Name: 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide
• SMILES: CN1CCN(CC(=O)CCCc2nc3ccc(Oc4cccc(NC(=O)c5cccc(C(C)(C)C#N)c5)c4)nc3s2)CC1
• InChI: InChI=1S/C33H36N6O3S/c1-33(2,22-34)24-8-4-7-23(19-24)31(41)35-25-9-5-11-27(20-25)42-29-14-13-28-32(37-29)43-30(36-28)12-6-10-26(40)21-39-17-15-38(3)16-18-39/h4-5,7-9,11,13-14,19-20H,6,10,12,15-18,21H2,1-3H3,(H,35,41)
• InChIKey: UJYNOSLDTDJSSN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 111.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide (CID 152925659) is 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide is CN1CCN(CC(=O)CCCc2nc3ccc(Oc4cccc(NC(=O)c5cccc(C(C)(C)C#N)c5)c4)nc3s2)CC1.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide?

The InChIKey is UJYNOSLDTDJSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3S/c1-33(2,22-34)24-8-4-7-23(19-24)31(41)35-25-9-5-11-27(20-25)42-29-14-13-28-32(37-29)43-30(36-28)12-6-10-26(40)21-39-17-15-38(3)16-18-39/h4-5,7-9,11,13-14,19-20H,6,10,12,15-18,21H2,1-3H3,(H,35,41).

What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide?

3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide has a molecular weight of 596.76 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 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-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide is sourced from PubChem (CID 152925659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).