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

C25H25F2N5O4S — CID 93473463

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

4-amino-5-N-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 93473463) has the molecular formula C25H25F2N5O4S and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-amino-5-N-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 93473463
• Molecular Formula: C25H25F2N5O4S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.16
• IUPAC Name: 4-amino-5-N-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1N
• InChI: InChI=1S/C25H25F2N5O4S/c26-16-9-7-14(8-10-16)21(24(34)30-12-17-5-3-11-36-17)32(13-15-4-1-2-6-18(15)27)25(35)22-19(28)20(23(29)33)31-37-22/h1-2,4,6-10,17,21H,3,5,11-13,28H2,(H2,29,33)(H,30,34)/t17-,21+/m1/s1
• InChIKey: VOKHBGDMCZTOPF-UTKZUKDTSA-N
• XLogP: 2.78
• TPSA: 140.64 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	529.57
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 93473463) is 4-amino-5-N-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1N.

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

The InChIKey is VOKHBGDMCZTOPF-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H25F2N5O4S/c26-16-9-7-14(8-10-16)21(24(34)30-12-17-5-3-11-36-17)32(13-15-4-1-2-6-18(15)27)25(35)22-19(28)20(23(29)33)31-37-22/h1-2,4,6-10,17,21H,3,5,11-13,28H2,(H2,29,33)(H,30,34)/t17-,21+/m1/s1.

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

4-amino-5-N-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 529.57 g/mol, XLogP of 2.78, 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-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 93473463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).