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

C28H27FN6O3S — CID 3189238

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

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189238) has the molecular formula C28H27FN6O3S and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-[(2-fluorophenyl)methyl]-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)methyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189238
• Molecular Formula: C28H27FN6O3S
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.18
• IUPAC Name: 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)C(C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N
• InChI: InChI=1S/C28H27FN6O3S/c29-20-10-4-1-6-18(20)15-35(28(38)25-22(30)23(26(31)36)34-39-25)24(27(37)33-19-8-2-3-9-19)17-11-12-21-16(14-17)7-5-13-32-21/h1,4-7,10-14,19,24H,2-3,8-9,15,30H2,(H2,31,36)(H,33,37)
• InChIKey: CUSNECJSYAICAH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 144.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.95
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)methyl]-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)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 3189238) is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-[(2-fluorophenyl)methyl]-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)methyl]-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)methyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)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)methyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is CUSNECJSYAICAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3S/c29-20-10-4-1-6-18(20)15-35(28(38)25-22(30)23(26(31)36)34-39-25)24(27(37)33-19-8-2-3-9-19)17-11-12-21-16(14-17)7-5-13-32-21/h1,4-7,10-14,19,24H,2-3,8-9,15,30H2,(H2,31,36)(H,33,37).

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

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 546.63 g/mol, XLogP of 3.95, 8 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)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).