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

C28H30FN7OS — CID 146467078

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

8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146467078) has the molecular formula C28H30FN7OS and a molecular weight of 531.66 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146467078
• Molecular Formula: C28H30FN7OS
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.22
• IUPAC Name: 8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: CC(C)c1nnc(C(c2ccc(F)cc2)N2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)s1
• InChI: InChI=1S/C28H30FN7OS/c1-16(2)27-32-33-28(38-27)26(19-6-8-20(29)9-7-19)36-15-17(3)35(14-18(36)4)23-12-24(37)34(5)22-11-10-21(13-30)31-25(22)23/h6-12,16-18,26H,14-15H2,1-5H3/t17-,18+,26?/m0/s1
• InChIKey: QRMKEQLWJWRGNA-NJNVLPOUSA-N
• XLogP: 4.61
• 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	531.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146467078) is 8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

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

The canonical SMILES for 8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC(C)c1nnc(C(c2ccc(F)cc2)N2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)s1.

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

The InChIKey is QRMKEQLWJWRGNA-NJNVLPOUSA-N. The full InChI is InChI=1S/C28H30FN7OS/c1-16(2)27-32-33-28(38-27)26(19-6-8-20(29)9-7-19)36-15-17(3)35(14-18(36)4)23-12-24(37)34(5)22-11-10-21(13-30)31-25(22)23/h6-12,16-18,26H,14-15H2,1-5H3/t17-,18+,26?/m0/s1.

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

8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 531.66 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146467078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).