methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H27FN4O3S — CID 98389483

About methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98389483) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98389483
• Molecular Formula: C23H27FN4O3S
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.18
• IUPAC Name: methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CCN(C)CC3)N2[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C23H27FN4O3S/c1-14-20(22(30)31-3)21(15-5-4-6-16(24)11-15)28-18(13-32-23(28)25-14)12-19(29)26-17-7-9-27(2)10-8-17/h4-6,11,13,17,21H,7-10,12H2,1-3H3,(H,26,29)/t21-/m1/s1
• InChIKey: LIFHZPRXLFTNAA-OAQYLSRUSA-N
• XLogP: 3.17
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98389483) is methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CCN(C)CC3)N2[C@@H]1c1cccc(F)c1.

What is the InChIKey of methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LIFHZPRXLFTNAA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-14-20(22(30)31-3)21(15-5-4-6-16(24)11-15)28-18(13-32-23(28)25-14)12-19(29)26-17-7-9-27(2)10-8-17/h4-6,11,13,17,21H,7-10,12H2,1-3H3,(H,26,29)/t21-/m1/s1.

What are the key properties of methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98389483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).