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

C26H24FN5O5S — CID 98096256

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

4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98096256) has the molecular formula C26H24FN5O5S and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98096256
• Molecular Formula: C26H24FN5O5S
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.15
• IUPAC Name: 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1
• InChI: InChI=1S/C26H24FN5O5S/c1-14-6-11-19(37-14)22(25(34)30-13-15-7-9-18(36-2)10-8-15)32(17-5-3-4-16(27)12-17)26(35)23-20(28)21(24(29)33)31-38-23/h3-12,22H,13,28H2,1-2H3,(H2,29,33)(H,30,34)/t22-/m1/s1
• InChIKey: VOCKRSWJXKWLRK-JOCHJYFZSA-N
• XLogP: 3.58
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 98096256) is 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1.

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

The InChIKey is VOCKRSWJXKWLRK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24FN5O5S/c1-14-6-11-19(37-14)22(25(34)30-13-15-7-9-18(36-2)10-8-15)32(17-5-3-4-16(27)12-17)26(35)23-20(28)21(24(29)33)31-38-23/h3-12,22H,13,28H2,1-2H3,(H2,29,33)(H,30,34)/t22-/m1/s1.

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

4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 537.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98096256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).