tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H30ClN3O3S — CID 98203573

About tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98203573) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98203573
• Molecular Formula: C28H30ClN3O3S
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.17
• IUPAC Name: tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)N2C(CC(=O)N[C@H](C)c3ccccc3)=CSC2=N1
• InChI: InChI=1S/C28H30ClN3O3S/c1-17(19-9-7-6-8-10-19)30-23(33)15-22-16-36-27-31-18(2)24(26(34)35-28(3,4)5)25(32(22)27)20-11-13-21(29)14-12-20/h6-14,16-17,25H,15H2,1-5H3,(H,30,33)/t17-,25+/m1/s1
• InChIKey: CEBNHGNZUQTSQC-NSYGIPOTSA-N
• XLogP: 6.52
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98203573) is tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)N2C(CC(=O)N[C@H](C)c3ccccc3)=CSC2=N1.

What is the InChIKey of tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CEBNHGNZUQTSQC-NSYGIPOTSA-N. The full InChI is InChI=1S/C28H30ClN3O3S/c1-17(19-9-7-6-8-10-19)30-23(33)15-22-16-36-27-31-18(2)24(26(34)35-28(3,4)5)25(32(22)27)20-11-13-21(29)14-12-20/h6-14,16-17,25H,15H2,1-5H3,(H,30,33)/t17-,25+/m1/s1.

What are the key properties of tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 524.09 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98203573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).