4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C26H35N5O7S — CID 3185615

About 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185615) has the molecular formula C26H35N5O7S and a molecular weight of 561.66 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185615
• Molecular Formula: C26H35N5O7S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.23
• IUPAC Name: 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1cc(C(C(=O)NC2CCCC2)N(CC2CCCO2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC
• InChI: InChI=1S/C26H35N5O7S/c1-35-17-11-14(12-18(36-2)22(17)37-3)21(25(33)29-15-7-4-5-8-15)31(13-16-9-6-10-38-16)26(34)23-19(27)20(24(28)32)30-39-23/h11-12,15-16,21H,4-10,13,27H2,1-3H3,(H2,28,32)(H,29,33)
• InChIKey: DKWSHZUPJSWIAS-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 168.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185615) is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is COc1cc(C(C(=O)NC2CCCC2)N(CC2CCCO2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC.

What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is DKWSHZUPJSWIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O7S/c1-35-17-11-14(12-18(36-2)22(17)37-3)21(25(33)29-15-7-4-5-8-15)31(13-16-9-6-10-38-16)26(34)23-19(27)20(24(28)32)30-39-23/h11-12,15-16,21H,4-10,13,27H2,1-3H3,(H2,28,32)(H,29,33).

What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 561.66 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).