4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C28H33N5O6S — CID 3185592

About 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185592) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185592
• Molecular Formula: C28H33N5O6S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1OC
• InChI: InChI=1S/C28H33N5O6S/c1-15-9-11-19(37-2)18(13-15)33(28(36)25-22(29)23(26(30)34)32-40-25)24(27(35)31-17-7-5-6-8-17)16-10-12-20(38-3)21(14-16)39-4/h9-14,17,24H,5-8,29H2,1-4H3,(H2,30,34)(H,31,35)
• InChIKey: BLWFXHNBDZDAEB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185592) is 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1OC.

What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is BLWFXHNBDZDAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-15-9-11-19(37-2)18(13-15)33(28(36)25-22(29)23(26(30)34)32-40-25)24(27(35)31-17-7-5-6-8-17)16-10-12-20(38-3)21(14-16)39-4/h9-14,17,24H,5-8,29H2,1-4H3,(H2,30,34)(H,31,35).

What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 567.67 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).