4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C23H25N5O5S2 — CID 4539063

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

4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 4539063) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 4539063
• Molecular Formula: C23H25N5O5S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.13
• IUPAC Name: 4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(Cc2cccs2)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N
• InChI: InChI=1S/C23H25N5O5S2/c24-17-18(21(25)30)27-35-20(17)23(32)28(12-16-4-2-10-34-16)19(13-5-7-14(29)8-6-13)22(31)26-11-15-3-1-9-33-15/h2,4-8,10,15,19,29H,1,3,9,11-12,24H2,(H2,25,30)(H,26,31)
• InChIKey: QRFROXBKOFXZKO-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 160.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 4539063) is 4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(Cc2cccs2)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N.

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

The InChIKey is QRFROXBKOFXZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c24-17-18(21(25)30)27-35-20(17)23(32)28(12-16-4-2-10-34-16)19(13-5-7-14(29)8-6-13)22(31)26-11-15-3-1-9-33-15/h2,4-8,10,15,19,29H,1,3,9,11-12,24H2,(H2,25,30)(H,26,31).

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

4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 515.62 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 4539063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).