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

C27H30FN5O4S — CID 98089866

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

4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98089866) has the molecular formula C27H30FN5O4S and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98089866
• Molecular Formula: C27H30FN5O4S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.20
• IUPAC Name: 4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccccc1CCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1
• InChI: InChI=1S/C27H30FN5O4S/c1-16-5-2-3-6-17(16)12-13-33(27(36)24-21(29)22(25(30)34)32-38-24)23(18-8-10-19(28)11-9-18)26(35)31-15-20-7-4-14-37-20/h2-3,5-6,8-11,20,23H,4,7,12-15,29H2,1H3,(H2,30,34)(H,31,35)/t20-,23-/m0/s1
• InChIKey: AGYIEYRHGLMCQU-REWPJTCUSA-N
• XLogP: 2.99
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 98089866) is 4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccccc1CCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1.

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

The InChIKey is AGYIEYRHGLMCQU-REWPJTCUSA-N. The full InChI is InChI=1S/C27H30FN5O4S/c1-16-5-2-3-6-17(16)12-13-33(27(36)24-21(29)22(25(30)34)32-38-24)23(18-8-10-19(28)11-9-18)26(35)31-15-20-7-4-14-37-20/h2-3,5-6,8-11,20,23H,4,7,12-15,29H2,1H3,(H2,30,34)(H,31,35)/t20-,23-/m0/s1.

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

4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 539.63 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98089866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).