4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C23H31N5O6S — CID 3179043

About 4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3179043) has the molecular formula C23H31N5O6S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3179043
• Molecular Formula: C23H31N5O6S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.20
• IUPAC Name: 4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1cc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)c2snc(C(N)=O)c2N)ccc1O
• InChI: InChI=1S/C23H31N5O6S/c1-23(2,3)26-21(31)18(12-7-8-14(29)15(10-12)33-4)28(11-13-6-5-9-34-13)22(32)19-16(24)17(20(25)30)27-35-19/h7-8,10,13,18,29H,5-6,9,11,24H2,1-4H3,(H2,25,30)(H,26,31)
• InChIKey: ACPGTCDPMXPBAL-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 170.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3179043) is 4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is COc1cc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)c2snc(C(N)=O)c2N)ccc1O.

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

The InChIKey is ACPGTCDPMXPBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6S/c1-23(2,3)26-21(31)18(12-7-8-14(29)15(10-12)33-4)28(11-13-6-5-9-34-13)22(32)19-16(24)17(20(25)30)27-35-19/h7-8,10,13,18,29H,5-6,9,11,24H2,1-4H3,(H2,25,30)(H,26,31).

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

4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 505.60 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(tert-butylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(oxolan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3179043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).