N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide

C25H21FN4O2S — CID 1434605

About N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide

N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide (PubChem CID 1434605) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide
• PubChem CID: 1434605
• Molecular Formula: C25H21FN4O2S
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.14
• IUPAC Name: N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide
• SMILES: Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2cccs2)c1
• InChI: InChI=1S/C25H21FN4O2S/c1-16-12-17(2)14-20(13-16)30(25(32)21-15-27-9-10-28-21)23(22-4-3-11-33-22)24(31)29-19-7-5-18(26)6-8-19/h3-15,23H,1-2H3,(H,29,31)/t23-/m1/s1
• InChIKey: OJBQFUAIKXJZLE-HSZRJFAPSA-N
• XLogP: 5.32
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide?

The IUPAC name of N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide (CID 1434605) is N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide is Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2cccs2)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide?

The InChIKey is OJBQFUAIKXJZLE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-16-12-17(2)14-20(13-16)30(25(32)21-15-27-9-10-28-21)23(22-4-3-11-33-22)24(31)29-19-7-5-18(26)6-8-19/h3-15,23H,1-2H3,(H,29,31)/t23-/m1/s1.

What are the key properties of N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide?

N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1434605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).