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

C26H24FN5O4S — CID 25304075

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

4-amino-5-N-benzyl-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25304075) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[(1S)-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-benzyl-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 25304075
• Molecular Formula: C26H24FN5O4S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.15
• IUPAC Name: 4-amino-5-N-benzyl-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1
• InChI: InChI=1S/C26H24FN5O4S/c1-15-7-12-19(36-15)22(25(34)30-13-16-8-10-18(27)11-9-16)32(14-17-5-3-2-4-6-17)26(35)23-20(28)21(24(29)33)31-37-23/h2-12,22H,13-14,28H2,1H3,(H2,29,33)(H,30,34)/t22-/m0/s1
• InChIKey: VYPLCXUREKFRTK-QFIPXVFZSA-N
• XLogP: 3.56
• TPSA: 144.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-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-benzyl-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 25304075) is 4-amino-5-N-benzyl-5-N-[(1S)-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-benzyl-5-N-[(1S)-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-benzyl-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1.

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

The InChIKey is VYPLCXUREKFRTK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c1-15-7-12-19(36-15)22(25(34)30-13-16-8-10-18(27)11-9-16)32(14-17-5-3-2-4-6-17)26(35)23-20(28)21(24(29)33)31-37-23/h2-12,22H,13-14,28H2,1H3,(H2,29,33)(H,30,34)/t22-/m0/s1.

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

4-amino-5-N-benzyl-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-benzyl-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25304075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).