4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C27H31N5O6S — CID 3185667

About 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185667) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185667
• Molecular Formula: C27H31N5O6S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.20
• IUPAC Name: 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC
• InChI: InChI=1S/C27H31N5O6S/c1-15-6-4-7-17(12-15)32(27(35)24-21(28)22(25(29)33)31-39-24)23(26(34)30-14-18-8-5-11-38-18)16-9-10-19(36-2)20(13-16)37-3/h4,6-7,9-10,12-13,18,23H,5,8,11,14,28H2,1-3H3,(H2,29,33)(H,30,34)
• InChIKey: ZZGSXYJFAFTYGO-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185667) is 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC.

What is the InChIKey of 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is ZZGSXYJFAFTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-15-6-4-7-17(12-15)32(27(35)24-21(28)22(25(29)33)31-39-24)23(26(34)30-14-18-8-5-11-38-18)16-9-10-19(36-2)20(13-16)37-3/h4,6-7,9-10,12-13,18,23H,5,8,11,14,28H2,1-3H3,(H2,29,33)(H,30,34).

What are the key properties of 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 553.64 g/mol, XLogP of 2.83, 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-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).