4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C26H29N5O5S — CID 3180274

About 4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180274) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3180274
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: 4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)ccc1O
• InChI: InChI=1S/C26H29N5O5S/c1-36-19-13-16(11-12-18(19)32)22(25(34)29-17-9-5-6-10-17)31(14-15-7-3-2-4-8-15)26(35)23-20(27)21(24(28)33)30-37-23/h2-4,7-8,11-13,17,22,32H,5-6,9-10,14,27H2,1H3,(H2,28,33)(H,29,34)
• InChIKey: BFTHSPMYIUQBEU-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 160.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3180274) is 4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)ccc1O.

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

The InChIKey is BFTHSPMYIUQBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-36-19-13-16(11-12-18(19)32)22(25(34)29-17-9-5-6-10-17)31(14-15-7-3-2-4-8-15)26(35)23-20(27)21(24(28)33)30-37-23/h2-4,7-8,11-13,17,22,32H,5-6,9-10,14,27H2,1H3,(H2,28,33)(H,29,34).

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

4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 523.62 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).