propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H29N3O4S — CID 98153203

About propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98153203) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98153203
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCc4ccccc4)N32)cc1
• InChI: InChI=1S/C27H29N3O4S/c1-17(2)34-26(32)24-18(3)29-27-30(25(24)20-10-12-22(33-4)13-11-20)21(16-35-27)14-23(31)28-15-19-8-6-5-7-9-19/h5-13,16-17,25H,14-15H2,1-4H3,(H,28,31)/t25-/m1/s1
• InChIKey: BIQQJMCFTLFPLN-RUZDIDTESA-N
• XLogP: 4.93
• TPSA: 80.23 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	491.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98153203) is propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-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]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCc4ccccc4)N32)cc1.

What is the InChIKey of propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BIQQJMCFTLFPLN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-17(2)34-26(32)24-18(3)29-27-30(25(24)20-10-12-22(33-4)13-11-20)21(16-35-27)14-23(31)28-15-19-8-6-5-7-9-19/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]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 4.93, 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)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98153203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).