2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C20H25BrN6O4S — CID 167138782

About 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 167138782) has the molecular formula C20H25BrN6O4S and a molecular weight of 525.43 g/mol. Its IUPAC name is 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 167138782
• Molecular Formula: C20H25BrN6O4S
• Molecular Weight: 525.43 g/mol
• Exact Mass: 524.08
• IUPAC Name: 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: CC1CN(CC(=O)NC2=CNC(C)C(NC(=O)c3cnn4cc(Br)sc34)=C2)CC(CO)O1
• InChI: InChI=1S/C20H25BrN6O4S/c1-11-6-26(7-14(10-28)31-11)9-18(29)24-13-3-16(12(2)22-4-13)25-19(30)15-5-23-27-8-17(21)32-20(15)27/h3-5,8,11-12,14,22,28H,6-7,9-10H2,1-2H3,(H,24,29)(H,25,30)
• InChIKey: UTBFJNHUZSRQOC-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 120.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The IUPAC name of 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 167138782) is 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

What is the SMILES notation for 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is CC1CN(CC(=O)NC2=CNC(C)C(NC(=O)c3cnn4cc(Br)sc34)=C2)CC(CO)O1.

What is the InChIKey of 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The InChIKey is UTBFJNHUZSRQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O4S/c1-11-6-26(7-14(10-28)31-11)9-18(29)24-13-3-16(12(2)22-4-13)25-19(30)15-5-23-27-8-17(21)32-20(15)27/h3-5,8,11-12,14,22,28H,6-7,9-10H2,1-2H3,(H,24,29)(H,25,30).

What are the key properties of 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 525.43 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[5-[[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 167138782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).