4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide

C27H25FN6O3S — CID 3189231

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

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189231) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189231
• Molecular Formula: C27H25FN6O3S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.17
• IUPAC Name: 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(c2ccccc2F)C(C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N
• InChI: InChI=1S/C27H25FN6O3S/c28-18-9-3-4-10-20(18)34(27(37)24-21(29)22(25(30)35)33-38-24)23(26(36)32-17-7-1-2-8-17)16-11-12-19-15(14-16)6-5-13-31-19/h3-6,9-14,17,23H,1-2,7-8,29H2,(H2,30,35)(H,32,36)
• InChIKey: LOKPWYKTHFWDFY-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 144.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189231) is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(c2ccccc2F)C(C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N.

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

The InChIKey is LOKPWYKTHFWDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c28-18-9-3-4-10-20(18)34(27(37)24-21(29)22(25(30)35)33-38-24)23(26(36)32-17-7-1-2-8-17)16-11-12-19-15(14-16)6-5-13-31-19/h3-6,9-14,17,23H,1-2,7-8,29H2,(H2,30,35)(H,32,36).

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

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 532.60 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).