tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H30N4O3S — CID 98357870

About tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357870) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357870
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccccc2)N2C(CC(=O)NCCc3ccccn3)=CSC2=N1
• InChI: InChI=1S/C27H30N4O3S/c1-18-23(25(33)34-27(2,3)4)24(19-10-6-5-7-11-19)31-21(17-35-26(31)30-18)16-22(32)29-15-13-20-12-8-9-14-28-20/h5-12,14,17,24H,13,15-16H2,1-4H3,(H,29,32)/t24-/m0/s1
• InChIKey: XNFLOERYRNTVPR-DEOSSOPVSA-N
• XLogP: 4.75
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357870) is tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccccc2)N2C(CC(=O)NCCc3ccccn3)=CSC2=N1.

What is the InChIKey of tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XNFLOERYRNTVPR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-18-23(25(33)34-27(2,3)4)24(19-10-6-5-7-11-19)31-21(17-35-26(31)30-18)16-22(32)29-15-13-20-12-8-9-14-28-20/h5-12,14,17,24H,13,15-16H2,1-4H3,(H,29,32)/t24-/m0/s1.

What are the key properties of tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).