4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C26H31N5O4S — CID 3185755

About 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185755) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185755
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1
• InChI: InChI=1S/C26H31N5O4S/c1-6-35-18-12-10-16(11-13-18)21(24(33)29-26(3,4)5)31(17-9-7-8-15(2)14-17)25(34)22-19(27)20(23(28)32)30-36-22/h7-14,21H,6,27H2,1-5H3,(H2,28,32)(H,29,33)
• InChIKey: ITVKWMPXJBDOSE-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185755) is 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1.

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

The InChIKey is ITVKWMPXJBDOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-6-35-18-12-10-16(11-13-18)21(24(33)29-26(3,4)5)31(17-9-7-8-15(2)14-17)25(34)22-19(27)20(23(28)32)30-36-22/h7-14,21H,6,27H2,1-5H3,(H2,28,32)(H,29,33).

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

4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).