1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C29H30F3N5OS — CID 149405609

About 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 149405609) has the molecular formula C29H30F3N5OS and a molecular weight of 553.65 g/mol. Its IUPAC name is 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 149405609
• Molecular Formula: C29H30F3N5OS
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.21
• IUPAC Name: 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(-c4cnc5sc(N)nc5c4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H30F3N5OS/c1-3-36-8-10-37(11-9-36)17-21-7-5-19(12-24(21)29(30,31)32)13-26(38)20-6-4-18(2)23(14-20)22-15-25-27(34-16-22)39-28(33)35-25/h4-7,12,14-16H,3,8-11,13,17H2,1-2H3,(H2,33,35)
• InChIKey: YQFLKVUOHIORAO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 149405609) is 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(-c4cnc5sc(N)nc5c4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is YQFLKVUOHIORAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5OS/c1-3-36-8-10-37(11-9-36)17-21-7-5-19(12-24(21)29(30,31)32)13-26(38)20-6-4-18(2)23(14-20)22-15-25-27(34-16-22)39-28(33)35-25/h4-7,12,14-16H,3,8-11,13,17H2,1-2H3,(H2,33,35).

What are the key properties of 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 553.65 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 149405609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).