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

C29H30N6O3S — CID 3189203

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

4-amino-5-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189203) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189203
• Molecular Formula: C29H30N6O3S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.21
• IUPAC Name: 4-amino-5-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1
• InChI: InChI=1S/C29H30N6O3S/c1-17-9-12-21(13-10-17)35(29(38)26-23(30)24(27(31)36)34-39-26)25(28(37)33-20-7-3-2-4-8-20)19-11-14-22-18(16-19)6-5-15-32-22/h5-6,9-16,20,25H,2-4,7-8,30H2,1H3,(H2,31,36)(H,33,37)
• InChIKey: XCPPXOZVOJCGQQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 144.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189203) is 4-amino-5-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1.

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

The InChIKey is XCPPXOZVOJCGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-17-9-12-21(13-10-17)35(29(38)26-23(30)24(27(31)36)34-39-26)25(28(37)33-20-7-3-2-4-8-20)19-11-14-22-18(16-19)6-5-15-32-22/h5-6,9-16,20,25H,2-4,7-8,30H2,1H3,(H2,31,36)(H,33,37).

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

4-amino-5-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 542.67 g/mol, XLogP of 4.52, 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-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).