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

C27H29N3O3S — CID 98203067

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

propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98203067) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98203067
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C)N2C(CC(=O)NCc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C27H29N3O3S/c1-17(2)33-26(32)24-19(4)29-27-30(25(24)22-13-9-8-10-18(22)3)21(16-34-27)14-23(31)28-15-20-11-6-5-7-12-20/h5-13,16-17,25H,14-15H2,1-4H3,(H,28,31)/t25-/m1/s1
• InChIKey: BCIIRUZZXFDOOB-RUZDIDTESA-N
• XLogP: 5.23
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98203067) is propan-2-yl (5R)-3-[2-(benzylamino)-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 (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C)N2C(CC(=O)NCc3ccccc3)=CSC2=N1.

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

The InChIKey is BCIIRUZZXFDOOB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-17(2)33-26(32)24-19(4)29-27-30(25(24)22-13-9-8-10-18(22)3)21(16-34-27)14-23(31)28-15-20-11-6-5-7-12-20/h5-13,16-17,25H,14-15H2,1-4H3,(H,28,31)/t25-/m1/s1.

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

propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98203067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).