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

C24H31N3O3S — CID 98203078

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

propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98203078) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-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]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98203078
• Molecular Formula: C24H31N3O3S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.21
• IUPAC Name: propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-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](c3ccccc3C)N12
• InChI: InChI=1S/C24H31N3O3S/c1-7-16(5)25-20(28)12-18-13-31-24-26-17(6)21(23(29)30-14(2)3)22(27(18)24)19-11-9-8-10-15(19)4/h8-11,13-14,16,22H,7,12H2,1-6H3,(H,25,28)/t16-,22+/m1/s1
• InChIKey: FLJKLWMMCFLMTK-ZHRRBRCNSA-N
• XLogP: 4.83
• 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	441.60
LogP ≤ 5	4.83
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]-7-methyl-5-(2-methylphenyl)-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]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98203078) is propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-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]-7-methyl-5-(2-methylphenyl)-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]-7-methyl-5-(2-methylphenyl)-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](c3ccccc3C)N12.

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

The InChIKey is FLJKLWMMCFLMTK-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-7-16(5)25-20(28)12-18-13-31-24-26-17(6)21(23(29)30-14(2)3)22(27(18)24)19-11-9-8-10-15(19)4/h8-11,13-14,16,22H,7,12H2,1-6H3,(H,25,28)/t16-,22+/m1/s1.

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

propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 441.60 g/mol, XLogP of 4.83, 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]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98203078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).