1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C24H22F2N6O2S — CID 171552540

About 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171552540) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171552540
• Molecular Formula: C24H22F2N6O2S
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.15
• IUPAC Name: 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2cc(OC)nc3cc(-c4c(C)cc(F)c5sc(N)nc45)cnc23)CC1
• InChI: InChI=1S/C24H22F2N6O2S/c1-12-8-15(26)22-21(30-24(27)35-22)19(12)14-9-16-20(28-11-14)17(10-18(29-16)34-3)31-4-6-32(7-5-31)23(33)13(2)25/h8-11H,2,4-7H2,1,3H3,(H2,27,30)
• InChIKey: KMDCRVGUPSPBED-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171552540) is 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2cc(OC)nc3cc(-c4c(C)cc(F)c5sc(N)nc45)cnc23)CC1.

What is the InChIKey of 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is KMDCRVGUPSPBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-12-8-15(26)22-21(30-24(27)35-22)19(12)14-9-16-20(28-11-14)17(10-18(29-16)34-3)31-4-6-32(7-5-31)23(33)13(2)25/h8-11H,2,4-7H2,1,3H3,(H2,27,30).

What are the key properties of 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 496.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-amino-7-fluoro-5-methyl-1,3-benzothiazol-4-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171552540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).