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

C23H25N5O4S2 — CID 3433360

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

4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3433360) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3433360
• Molecular Formula: C23H25N5O4S2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.13
• IUPAC Name: 4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)cc1
• InChI: InChI=1S/C23H25N5O4S2/c1-13-6-8-14(9-7-13)28(23(31)20-17(24)18(21(25)29)27-34-20)19(16-5-3-11-33-16)22(30)26-12-15-4-2-10-32-15/h3,5-9,11,15,19H,2,4,10,12,24H2,1H3,(H2,25,29)(H,26,30)
• InChIKey: KBDDWHRCDNJBDA-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3433360) is 4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)cc1.

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

The InChIKey is KBDDWHRCDNJBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-13-6-8-14(9-7-13)28(23(31)20-17(24)18(21(25)29)27-34-20)19(16-5-3-11-33-16)22(30)26-12-15-4-2-10-32-15/h3,5-9,11,15,19H,2,4,10,12,24H2,1H3,(H2,25,29)(H,26,30).

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

4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 499.62 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3433360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).