4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C28H33N5O4S — CID 3173289

About 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3173289) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3173289
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C28H33N5O4S/c1-16-9-12-20(15-17(16)2)33(28(36)25-22(29)23(26(30)34)32-38-25)24(18-10-13-21(37-3)14-11-18)27(35)31-19-7-5-4-6-8-19/h9-15,19,24H,4-8,29H2,1-3H3,(H2,30,34)(H,31,35)
• InChIKey: AXJVROFTYHWVLJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.29
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)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3173289) is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1.

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

The InChIKey is AXJVROFTYHWVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-16-9-12-20(15-17(16)2)33(28(36)25-22(29)23(26(30)34)32-38-25)24(18-10-13-21(37-3)14-11-18)27(35)31-19-7-5-4-6-8-19/h9-15,19,24H,4-8,29H2,1-3H3,(H2,30,34)(H,31,35).

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

4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 535.67 g/mol, XLogP of 4.29, 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-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3173289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).