8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C28H28FN7OS — CID 169079811

About 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 169079811) has the molecular formula C28H28FN7OS and a molecular weight of 529.65 g/mol. Its IUPAC name is 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 169079811
• Molecular Formula: C28H28FN7OS
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.21
• IUPAC Name: 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: CC1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1nnc(C2CC2)s1
• InChI: InChI=1S/C28H28FN7OS/c1-16-15-36(26(18-6-8-20(29)9-7-18)28-33-32-27(38-28)19-4-5-19)17(2)14-35(16)23-12-24(37)34(3)22-11-10-21(13-30)31-25(22)23/h6-12,16-17,19,26H,4-5,14-15H2,1-3H3/t16-,17?,26?/m0/s1
• InChIKey: SLSLKBGKCYPIMA-VZMMAYBGSA-N
• XLogP: 4.36
• TPSA: 90.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 169079811) is 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1nnc(C2CC2)s1.

What is the InChIKey of 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is SLSLKBGKCYPIMA-VZMMAYBGSA-N. The full InChI is InChI=1S/C28H28FN7OS/c1-16-15-36(26(18-6-8-20(29)9-7-18)28-33-32-27(38-28)19-4-5-19)17(2)14-35(16)23-12-24(37)34(3)22-11-10-21(13-30)31-25(22)23/h6-12,16-17,19,26H,4-5,14-15H2,1-3H3/t16-,17?,26?/m0/s1.

What are the key properties of 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 529.65 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 169079811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).