4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

C25H26FN5O4S — CID 25450369

About 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25450369) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 25450369
• Molecular Formula: C25H26FN5O4S
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.17
• IUPAC Name: 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H26FN5O4S/c1-14-4-6-15(7-5-14)21(24(33)29-13-18-3-2-12-35-18)31(17-10-8-16(26)9-11-17)25(34)22-19(27)20(23(28)32)30-36-22/h4-11,18,21H,2-3,12-13,27H2,1H3,(H2,28,32)(H,29,33)/t18-,21+/m0/s1
• InChIKey: OZNIMYVHNSXFJF-GHTZIAJQSA-N
• XLogP: 2.96
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 25450369) is 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1.

What is the InChIKey of 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is OZNIMYVHNSXFJF-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-14-4-6-15(7-5-14)21(24(33)29-13-18-3-2-12-35-18)31(17-10-8-16(26)9-11-17)25(34)22-19(27)20(23(28)32)30-36-22/h4-11,18,21H,2-3,12-13,27H2,1H3,(H2,28,32)(H,29,33)/t18-,21+/m0/s1.

What are the key properties of 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 511.58 g/mol, XLogP of 2.96, 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-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25450369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).