propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H36N4O3S — CID 98261001

About propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98261001) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98261001
• Molecular Formula: C27H36N4O3S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.25
• IUPAC Name: propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(C)c2)N2C(CC(=O)NCCN3CCCCC3)=CSC2=N1
• InChI: InChI=1S/C27H36N4O3S/c1-18(2)34-26(33)24-20(4)29-27-31(25(24)21-10-8-9-19(3)15-21)22(17-35-27)16-23(32)28-11-14-30-12-6-5-7-13-30/h8-10,15,17-18,25H,5-7,11-14,16H2,1-4H3,(H,28,32)/t25-/m1/s1
• InChIKey: OUACGPOZZTZXDW-RUZDIDTESA-N
• XLogP: 4.51
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98261001) is propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(C)c2)N2C(CC(=O)NCCN3CCCCC3)=CSC2=N1.

What is the InChIKey of propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OUACGPOZZTZXDW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-18(2)34-26(33)24-20(4)29-27-31(25(24)21-10-8-9-19(3)15-21)22(17-35-27)16-23(32)28-11-14-30-12-6-5-7-13-30/h8-10,15,17-18,25H,5-7,11-14,16H2,1-4H3,(H,28,32)/t25-/m1/s1.

What are the key properties of propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.68 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98261001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).