4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C27H25N5O4S — CID 3177700

About 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177700) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3177700
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C27H25N5O4S/c1-16-7-11-19(12-8-16)32(27(36)24-21(28)22(25(29)34)31-37-24)23(18-9-13-20(33)14-10-18)26(35)30-15-17-5-3-2-4-6-17/h2-14,23,33H,15,28H2,1H3,(H2,29,34)(H,30,35)
• InChIKey: MYHNJBIPHSSFPM-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 151.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3177700) is 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1.

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

The InChIKey is MYHNJBIPHSSFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-16-7-11-19(12-8-16)32(27(36)24-21(28)22(25(29)34)31-37-24)23(18-9-13-20(33)14-10-18)26(35)30-15-17-5-3-2-4-6-17/h2-14,23,33H,15,28H2,1H3,(H2,29,34)(H,30,35).

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

4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 515.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).