1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one

C28H32FN7O2S — CID 11180371

IUPAC1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one
SMILESCC1CCCN1CCNc1nc2c(cc1F)c(=O)c(C(=O)N1CCN(C)CC1)cn2-c1nc2ccccc2s1
InChIInChI=1S/C28H32FN7O2S/c1-18-6-5-10-34(18)11-9-30-25-21(29)16-19-24(37)20(27(38)35-14-12-33(2)13-15-35)17-36(26(19)32-25)28-31-22-7-3-4-8-23(22)39-28/h3-4,7-8,16-18H,5-6,9-15H2,1-2H3,(H,30,32)
InChIKeyUAFDIWDZJGUDRE-UHFFFAOYSA-N
MW549.68 g/mol
LogP3.42
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one

1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one (PubChem CID 11180371) has the molecular formula C28H32FN7O2S and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one
PubChem CID11180371
Molecular FormulaC28H32FN7O2S
Molecular Weight549.68 g/mol
Exact Mass549.23
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one
SMILESCC1CCCN1CCNc1nc2c(cc1F)c(=O)c(C(=O)N1CCN(C)CC1)cn2-c1nc2ccccc2s1
InChIInChI=1S/C28H32FN7O2S/c1-18-6-5-10-34(18)11-9-30-25-21(29)16-19-24(37)20(27(38)35-14-12-33(2)13-15-35)17-36(26(19)32-25)28-31-22-7-3-4-8-23(22)39-28/h3-4,7-8,16-18H,5-6,9-15H2,1-2H3,(H,30,32)
InChIKeyUAFDIWDZJGUDRE-UHFFFAOYSA-N
XLogP3.42
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one with MolForge

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Related Compounds

[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
Quinolone-based HDAC inhibitor 4v
CID 131953880
US20230303553, Example 51
CID 169073871
N-(1,3-benzothiazol-2-yl)-6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46830420
US20230303553, Example 23
CID 169073861
US20230303553, Example 29
CID 169073870
US20230303553, Example 47
CID 169073897
US20230303553, Example 18
CID 169073902
US11660293, Example 61
CID 137527030
N-{3-[4-(2-Fluorophenyl)piperazin-1-YL]propyl}-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011625
N-[3-(2-ethylpiperidino)propyl]-2-piperidino-1,3-benzothiazole-6-carboxamide
CID 20889607
N-[3-(2-Methylpiperidin-1-YL)propyl]-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 20889609

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one (CID 11180371) is 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-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-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one is CC1CCCN1CCNc1nc2c(cc1F)c(=O)c(C(=O)N1CCN(C)CC1)cn2-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one?
The InChIKey is UAFDIWDZJGUDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2S/c1-18-6-5-10-34(18)11-9-30-25-21(29)16-19-24(37)20(27(38)35-14-12-33(2)13-15-35)17-36(26(19)32-25)28-31-22-7-3-4-8-23(22)39-28/h3-4,7-8,16-18H,5-6,9-15H2,1-2H3,(H,30,32).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one?
1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one has a molecular weight of 549.68 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-[2-(2-methylpyrrolidin-1-yl)ethylamino]-1,8-naphthyridin-4-one is sourced from PubChem (CID 11180371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).