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

C27H28FN3O3S — CID 98441904

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

propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98441904) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98441904
• Molecular Formula: C27H28FN3O3S
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.18
• IUPAC Name: propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(F)c2)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C27H28FN3O3S/c1-17(2)34-26(33)24-18(3)29-27-31(25(24)20-11-8-12-21(28)13-20)22(16-35-27)14-23(32)30(4)15-19-9-6-5-7-10-19/h5-13,16-17,25H,14-15H2,1-4H3/t25-/m1/s1
• InChIKey: DVAVOXQUXNCKPW-RUZDIDTESA-N
• XLogP: 5.40
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98441904) is propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(F)c2)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1.

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

The InChIKey is DVAVOXQUXNCKPW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-17(2)34-26(33)24-18(3)29-27-31(25(24)20-11-8-12-21(28)13-20)22(16-35-27)14-23(32)30(4)15-19-9-6-5-7-10-19/h5-13,16-17,25H,14-15H2,1-4H3/t25-/m1/s1.

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

propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98441904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).