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

C27H32FN3O5S — CID 98355540

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

propan-2-yl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98355540) has the molecular formula C27H32FN3O5S and a molecular weight of 529.63 g/mol. Its IUPAC name is propan-2-yl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98355540
• Molecular Formula: C27H32FN3O5S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.20
• IUPAC Name: propan-2-yl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)C)[C@H](c4ccccc4F)N23)C1
• InChI: InChI=1S/C27H32FN3O5S/c1-5-35-25(33)18-9-8-12-30(14-18)22(32)13-19-15-37-27-29-17(4)23(26(34)36-16(2)3)24(31(19)27)20-10-6-7-11-21(20)28/h6-7,10-11,15-16,18,24H,5,8-9,12-14H2,1-4H3/t18-,24+/m1/s1
• InChIKey: QRNFMEYMAWSBLC-KOSHJBKYSA-N
• XLogP: 4.54
• TPSA: 88.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98355540) is propan-2-yl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-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 (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)C)[C@H](c4ccccc4F)N23)C1.

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

The InChIKey is QRNFMEYMAWSBLC-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H32FN3O5S/c1-5-35-25(33)18-9-8-12-30(14-18)22(32)13-19-15-37-27-29-17(4)23(26(34)36-16(2)3)24(31(19)27)20-10-6-7-11-21(20)28/h6-7,10-11,15-16,18,24H,5,8-9,12-14H2,1-4H3/t18-,24+/m1/s1.

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

propan-2-yl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98355540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).