4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C27H26FN5O4S — CID 98096222

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

4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98096222) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98096222
• Molecular Formula: C27H26FN5O4S
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.17
• IUPAC Name: 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)c1
• InChI: InChI=1S/C27H26FN5O4S/c1-14-4-5-15(2)19(12-14)33(27(36)24-21(29)22(25(30)34)32-38-24)23(20-11-6-16(3)37-20)26(35)31-13-17-7-9-18(28)10-8-17/h4-12,23H,13,29H2,1-3H3,(H2,30,34)(H,31,35)/t23-/m1/s1
• InChIKey: FGJRHWSXIJDJPK-HSZRJFAPSA-N
• XLogP: 4.19
• TPSA: 144.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 98096222) is 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)c1.

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

The InChIKey is FGJRHWSXIJDJPK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-14-4-5-15(2)19(12-14)33(27(36)24-21(29)22(25(30)34)32-38-24)23(20-11-6-16(3)37-20)26(35)31-13-17-7-9-18(28)10-8-17/h4-12,23H,13,29H2,1-3H3,(H2,30,34)(H,31,35)/t23-/m1/s1.

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

4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 535.60 g/mol, XLogP of 4.19, 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-(2,5-dimethylphenyl)-5-N-[(1R)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98096222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).