4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C31H33N5O7S — CID 3185339

About 4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185339) has the molecular formula C31H33N5O7S and a molecular weight of 619.70 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185339
• Molecular Formula: C31H33N5O7S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.21
• IUPAC Name: 4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C31H33N5O7S/c1-17-11-12-21(40-2)20(13-17)36(31(39)28-24(32)25(29(33)37)35-44-28)26(30(38)34-16-18-9-7-6-8-10-18)19-14-22(41-3)27(43-5)23(15-19)42-4/h6-15,26H,16,32H2,1-5H3,(H2,33,37)(H,34,38)
• InChIKey: QXNPZCYKEHCOFM-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 168.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185339) is 4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is QXNPZCYKEHCOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7S/c1-17-11-12-21(40-2)20(13-17)36(31(39)28-24(32)25(29(33)37)35-44-28)26(30(38)34-16-18-9-7-6-8-10-18)19-14-22(41-3)27(43-5)23(15-19)42-4/h6-15,26H,16,32H2,1-5H3,(H2,33,37)(H,34,38).

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

4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 619.70 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).