methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H31N3O4S — CID 98640172

About methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98640172) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-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-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98640172
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-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)N[C@H]3C[C@H]4CC[C@H]3C4)=CSC2=N1
• InChI: InChI=1S/C26H31N3O4S/c1-4-20-23(25(31)33-3)24(17-6-5-7-19(12-17)32-2)29-18(14-34-26(29)28-20)13-22(30)27-21-11-15-8-9-16(21)10-15/h5-7,12,14-16,21,24H,4,8-11,13H2,1-3H3,(H,27,30)/t15-,16-,21-,24+/m0/s1
• InChIKey: CCSSYJCRPASYCZ-RNFQGHHASA-N
• XLogP: 4.53
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-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-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98640172) is methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-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-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-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-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-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)N[C@H]3C[C@H]4CC[C@H]3C4)=CSC2=N1.

What is the InChIKey of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CCSSYJCRPASYCZ-RNFQGHHASA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-4-20-23(25(31)33-3)24(17-6-5-7-19(12-17)32-2)29-18(14-34-26(29)28-20)13-22(30)27-21-11-15-8-9-16(21)10-15/h5-7,12,14-16,21,24H,4,8-11,13H2,1-3H3,(H,27,30)/t15-,16-,21-,24+/m0/s1.

What are the key properties of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 481.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98640172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).