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

C26H27N3O4S — CID 98154525

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

methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154525) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154525
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C26H27N3O4S/c1-4-21-23(25(31)33-3)24(18-11-8-12-20(13-18)32-2)29-19(16-34-26(29)28-21)14-22(30)27-15-17-9-6-5-7-10-17/h5-13,16,24H,4,14-15H2,1-3H3,(H,27,30)/t24-/m1/s1
• InChIKey: OULNFLVAUWXDGD-XMMPIXPASA-N
• XLogP: 4.54
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154525) is methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1.

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

The InChIKey is OULNFLVAUWXDGD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-21-23(25(31)33-3)24(18-11-8-12-20(13-18)32-2)29-19(16-34-26(29)28-21)14-22(30)27-15-17-9-6-5-7-10-17/h5-13,16,24H,4,14-15H2,1-3H3,(H,27,30)/t24-/m1/s1.

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

methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).