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

C27H25N5O4S — CID 25308581

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

4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25308581) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 25308581
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1
• InChI: InChI=1S/C27H25N5O4S/c1-16-6-5-9-19(14-16)32(27(36)24-21(28)22(25(29)34)31-37-24)23(18-10-12-20(33)13-11-18)26(35)30-15-17-7-3-2-4-8-17/h2-14,23,33H,15,28H2,1H3,(H2,29,34)(H,30,35)/t23-/m1/s1
• InChIKey: OSVQDIYJKCHWOR-HSZRJFAPSA-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-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 25308581) is 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1.

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

The InChIKey is OSVQDIYJKCHWOR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-16-6-5-9-19(14-16)32(27(36)24-21(28)22(25(29)34)31-37-24)23(18-10-12-20(33)13-11-18)26(35)30-15-17-7-3-2-4-8-17/h2-14,23,33H,15,28H2,1H3,(H2,29,34)(H,30,35)/t23-/m1/s1.

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

4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-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-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25308581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).