4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C28H28N6O4S — CID 3189220

About 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189220) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189220
• Molecular Formula: C28H28N6O4S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.19
• IUPAC Name: 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(Cc2ccccc2)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1N
• InChI: InChI=1S/C28H28N6O4S/c29-22-23(26(30)35)33-39-25(22)28(37)34(16-17-6-2-1-3-7-17)24(27(36)32-15-20-9-5-13-38-20)19-10-11-21-18(14-19)8-4-12-31-21/h1-4,6-8,10-12,14,20,24H,5,9,13,15-16,29H2,(H2,30,35)(H,32,36)
• InChIKey: RRDCEVKOQCWMNO-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3189220) is 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(Cc2ccccc2)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1N.

What is the InChIKey of 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is RRDCEVKOQCWMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c29-22-23(26(30)35)33-39-25(22)28(37)34(16-17-6-2-1-3-7-17)24(27(36)32-15-20-9-5-13-38-20)19-10-11-21-18(14-19)8-4-12-31-21/h1-4,6-8,10-12,14,20,24H,5,9,13,15-16,29H2,(H2,30,35)(H,32,36).

What are the key properties of 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 544.64 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-benzyl-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).