4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C27H24FN5O3S — CID 25308214

About 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25308214) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 25308214
• Molecular Formula: C27H24FN5O3S
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.16
• IUPAC Name: 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1
• InChI: InChI=1S/C27H24FN5O3S/c1-16-7-5-6-10-20(16)33(27(36)24-21(29)22(25(30)34)32-37-24)23(18-11-13-19(28)14-12-18)26(35)31-15-17-8-3-2-4-9-17/h2-14,23H,15,29H2,1H3,(H2,30,34)(H,31,35)/t23-/m0/s1
• InChIKey: NRRVNGDIXVHGPZ-QHCPKHFHSA-N
• XLogP: 3.98
• TPSA: 131.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 25308214) is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1.

What is the InChIKey of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is NRRVNGDIXVHGPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c1-16-7-5-6-10-20(16)33(27(36)24-21(29)22(25(30)34)32-37-24)23(18-11-13-19(28)14-12-18)26(35)31-15-17-8-3-2-4-9-17/h2-14,23H,15,29H2,1H3,(H2,30,34)(H,31,35)/t23-/m0/s1.

What are the key properties of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 517.59 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25308214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).