4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C26H32N6O4S — CID 3189081

About 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189081) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189081
• Molecular Formula: C26H32N6O4S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.22
• IUPAC Name: 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCOc1ccc(C(C(=O)NC(C)(C)CC)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1
• InChI: InChI=1S/C26H32N6O4S/c1-5-26(3,4)30-24(34)21(17-9-11-18(12-10-17)36-6-2)32(15-16-8-7-13-29-14-16)25(35)22-19(27)20(23(28)33)31-37-22/h7-14,21H,5-6,15,27H2,1-4H3,(H2,28,33)(H,30,34)
• InChIKey: ZOGXBIOILUSSJC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189081) is 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(C(C(=O)NC(C)(C)CC)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1.

What is the InChIKey of 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is ZOGXBIOILUSSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-5-26(3,4)30-24(34)21(17-9-11-18(12-10-17)36-6-2)32(15-16-8-7-13-29-14-16)25(35)22-19(27)20(23(28)33)31-37-22/h7-14,21H,5-6,15,27H2,1-4H3,(H2,28,33)(H,30,34).

What are the key properties of 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 524.65 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).