4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C33H40FN5O3S — CID 3182361

About 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3182361) has the molecular formula C33H40FN5O3S and a molecular weight of 605.78 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3182361
• Molecular Formula: C33H40FN5O3S
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.28
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCc1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C33H40FN5O3S/c1-2-21-13-19-26(20-14-21)39(29(22-15-17-23(34)18-16-22)32(41)37-25-11-7-4-8-12-25)33(42)30-27(35)28(38-43-30)31(40)36-24-9-5-3-6-10-24/h13-20,24-25,29H,2-12,35H2,1H3,(H,36,40)(H,37,41)
• InChIKey: TVUIIXOJLOASCQ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3182361) is 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCc1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1.

What is the InChIKey of 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is TVUIIXOJLOASCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O3S/c1-2-21-13-19-26(20-14-21)39(29(22-15-17-23(34)18-16-22)32(41)37-25-11-7-4-8-12-25)33(42)30-27(35)28(38-43-30)31(40)36-24-9-5-3-6-10-24/h13-20,24-25,29H,2-12,35H2,1H3,(H,36,40)(H,37,41).

What are the key properties of 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 605.78 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3182361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).