4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C28H26FN5O4S — CID 98096160

About 4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98096160) has the molecular formula C28H26FN5O4S and a molecular weight of 547.61 g/mol. Its IUPAC name is 4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98096160
• Molecular Formula: C28H26FN5O4S
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.17
• IUPAC Name: 4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c(C)c1
• InChI: InChI=1S/C28H26FN5O4S/c1-15-3-12-21(16(2)13-15)34(28(38)25-22(30)23(26(31)36)33-39-25)24(18-6-10-20(35)11-7-18)27(37)32-14-17-4-8-19(29)9-5-17/h3-13,24,35H,14,30H2,1-2H3,(H2,31,36)(H,32,37)/t24-/m0/s1
• InChIKey: BRSALLBLAHXKRO-DEOSSOPVSA-N
• XLogP: 3.99
• TPSA: 151.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 98096160) is 4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c(C)c1.

What is the InChIKey of 4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is BRSALLBLAHXKRO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26FN5O4S/c1-15-3-12-21(16(2)13-15)34(28(38)25-22(30)23(26(31)36)33-39-25)24(18-6-10-20(35)11-7-18)27(37)32-14-17-4-8-19(29)9-5-17/h3-13,24,35H,14,30H2,1-2H3,(H2,31,36)(H,32,37)/t24-/m0/s1.

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

4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 547.61 g/mol, XLogP of 3.99, 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-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98096160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).