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

C24H31FN6O5S — CID 98089859

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

4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98089859) has the molecular formula C24H31FN6O5S and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98089859
• Molecular Formula: C24H31FN6O5S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.21
• IUPAC Name: 4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(CCN2CCOCC2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1N
• InChI: InChI=1S/C24H31FN6O5S/c25-16-5-3-15(4-6-16)20(23(33)28-14-17-2-1-11-36-17)31(8-7-30-9-12-35-13-10-30)24(34)21-18(26)19(22(27)32)29-37-21/h3-6,17,20H,1-2,7-14,26H2,(H2,27,32)(H,28,33)/t17-,20+/m0/s1
• InChIKey: LNGVZHYDTFUAKP-FXAWDEMLSA-N
• XLogP: 0.77
• TPSA: 153.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide (CID 98089859) is 4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(CCN2CCOCC2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1N.

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

The InChIKey is LNGVZHYDTFUAKP-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H31FN6O5S/c25-16-5-3-15(4-6-16)20(23(33)28-14-17-2-1-11-36-17)31(8-7-30-9-12-35-13-10-30)24(34)21-18(26)19(22(27)32)29-37-21/h3-6,17,20H,1-2,7-14,26H2,(H2,27,32)(H,28,33)/t17-,20+/m0/s1.

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

4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 534.61 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98089859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).