4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

C26H29N5O5S — CID 25308354

About 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25308354) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 25308354
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1C
• InChI: InChI=1S/C26H29N5O5S/c1-14-5-3-7-19(15(14)2)31(26(35)23-20(27)21(24(28)33)30-37-23)22(16-8-10-17(32)11-9-16)25(34)29-13-18-6-4-12-36-18/h3,5,7-11,18,22,32H,4,6,12-13,27H2,1-2H3,(H2,28,33)(H,29,34)/t18-,22-/m0/s1
• InChIKey: LGFHNBIFXFXLFJ-AVRDEDQJSA-N
• XLogP: 2.83
• TPSA: 160.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 25308354) is 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1C.

What is the InChIKey of 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is LGFHNBIFXFXLFJ-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-14-5-3-7-19(15(14)2)31(26(35)23-20(27)21(24(28)33)30-37-23)22(16-8-10-17(32)11-9-16)25(34)29-13-18-6-4-12-36-18/h3,5,7-11,18,22,32H,4,6,12-13,27H2,1-2H3,(H2,28,33)(H,29,34)/t18-,22-/m0/s1.

What are the key properties of 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 523.62 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25308354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).