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

C23H28FN3O3S — CID 98356417

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

propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356417) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98356417
• Molecular Formula: C23H28FN3O3S
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.18
• IUPAC Name: propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccccc3F)N12
• InChI: InChI=1S/C23H28FN3O3S/c1-6-14(4)25-19(28)11-16-12-31-23-26-15(5)20(22(29)30-13(2)3)21(27(16)23)17-9-7-8-10-18(17)24/h7-10,12-14,21H,6,11H2,1-5H3,(H,25,28)/t14-,21-/m1/s1
• InChIKey: PRLBVAALQCUPCJ-SPLOXXLWSA-N
• XLogP: 4.66
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356417) is propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccccc3F)N12.

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

The InChIKey is PRLBVAALQCUPCJ-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-6-14(4)25-19(28)11-16-12-31-23-26-15(5)20(22(29)30-13(2)3)21(27(16)23)17-9-7-8-10-18(17)24/h7-10,12-14,21H,6,11H2,1-5H3,(H,25,28)/t14-,21-/m1/s1.

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

propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).