4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C28H33N5O6S — CID 98094869

About 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98094869) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98094869
• Molecular Formula: C28H33N5O6S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC
• InChI: InChI=1S/C28H33N5O6S/c1-15-7-8-16(2)19(12-15)33(28(36)25-22(29)23(26(30)34)32-40-25)24(27(35)31-14-18-6-5-11-39-18)17-9-10-20(37-3)21(13-17)38-4/h7-10,12-13,18,24H,5-6,11,14,29H2,1-4H3,(H2,30,34)(H,31,35)/t18-,24+/m1/s1
• InChIKey: JYWQCCOTZWPPEQ-KOSHJBKYSA-N
• XLogP: 3.14
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98094869) is 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC.

What is the InChIKey of 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is JYWQCCOTZWPPEQ-KOSHJBKYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-15-7-8-16(2)19(12-15)33(28(36)25-22(29)23(26(30)34)32-40-25)24(27(35)31-14-18-6-5-11-39-18)17-9-10-20(37-3)21(13-17)38-4/h7-10,12-13,18,24H,5-6,11,14,29H2,1-4H3,(H2,30,34)(H,31,35)/t18-,24+/m1/s1.

What are the key properties of 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 567.67 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98094869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).