1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one

C28H32FN7O3S — CID 11330504

IUPAC1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one
SMILESCN1CCN(C(=O)c2cn(-c3nc4ccccc4s3)c3nc(NCCCN4CCOCC4)c(F)cc3c2=O)CC1
InChIInChI=1S/C28H32FN7O3S/c1-33-9-11-35(12-10-33)27(38)20-18-36(28-31-22-5-2-3-6-23(22)40-28)26-19(24(20)37)17-21(29)25(32-26)30-7-4-8-34-13-15-39-16-14-34/h2-3,5-6,17-18H,4,7-16H2,1H3,(H,30,32)
InChIKeyMUFPDYIVBFWBQM-UHFFFAOYSA-N
MW565.68 g/mol
LogP2.66
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one

1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one (PubChem CID 11330504) has the molecular formula C28H32FN7O3S and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one
PubChem CID11330504
Molecular FormulaC28H32FN7O3S
Molecular Weight565.68 g/mol
Exact Mass565.23
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one
SMILESCN1CCN(C(=O)c2cn(-c3nc4ccccc4s3)c3nc(NCCCN4CCOCC4)c(F)cc3c2=O)CC1
InChIInChI=1S/C28H32FN7O3S/c1-33-9-11-35(12-10-33)27(38)20-18-36(28-31-22-5-2-3-6-23(22)40-28)26-19(24(20)37)17-21(29)25(32-26)30-7-4-8-34-13-15-39-16-14-34/h2-3,5-6,17-18H,4,7-16H2,1H3,(H,30,32)
InChIKeyMUFPDYIVBFWBQM-UHFFFAOYSA-N
XLogP2.66
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one (CID 11330504) is 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one is CN1CCN(C(=O)c2cn(-c3nc4ccccc4s3)c3nc(NCCCN4CCOCC4)c(F)cc3c2=O)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one?
The InChIKey is MUFPDYIVBFWBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3S/c1-33-9-11-35(12-10-33)27(38)20-18-36(28-31-22-5-2-3-6-23(22)40-28)26-19(24(20)37)17-21(29)25(32-26)30-7-4-8-34-13-15-39-16-14-34/h2-3,5-6,17-18H,4,7-16H2,1H3,(H,30,32).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one?
1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one has a molecular weight of 565.68 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(3-morpholin-4-ylpropylamino)-1,8-naphthyridin-4-one is sourced from PubChem (CID 11330504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).