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

C27H30FN7O2S — CID 11398534

IUPAC1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one
SMILESCN1CCN(C(=O)c2cn(-c3nc4ccccc4s3)c3nc(NCCN4CCCC4)c(F)cc3c2=O)CC1
InChIInChI=1S/C27H30FN7O2S/c1-32-12-14-34(15-13-32)26(37)19-17-35(27-30-21-6-2-3-7-22(21)38-27)25-18(23(19)36)16-20(28)24(31-25)29-8-11-33-9-4-5-10-33/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,29,31)
InChIKeyRNMYKNPIPLMEJJ-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.03
Rot. Bonds6

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

1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one (PubChem CID 11398534) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one
PubChem CID11398534
Molecular FormulaC27H30FN7O2S
Molecular Weight535.65 g/mol
Exact Mass535.22
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one
SMILESCN1CCN(C(=O)c2cn(-c3nc4ccccc4s3)c3nc(NCCN4CCCC4)c(F)cc3c2=O)CC1
InChIInChI=1S/C27H30FN7O2S/c1-32-12-14-34(15-13-32)26(37)19-17-35(27-30-21-6-2-3-7-22(21)38-27)25-18(23(19)36)16-20(28)24(31-25)29-8-11-33-9-4-5-10-33/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,29,31)
InChIKeyRNMYKNPIPLMEJJ-UHFFFAOYSA-N
XLogP3.03
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one with MolForge

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Related Compounds

Cx-5461
CID 25257557
[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
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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
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 5062408
(4-Benzylpiperazin-1-yl)(2-(4-methylpiperidin-1-yl)benzo[d]thiazol-6-yl)methanone
CID 9551381

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one (CID 11398534) is 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-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-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one is CN1CCN(C(=O)c2cn(-c3nc4ccccc4s3)c3nc(NCCN4CCCC4)c(F)cc3c2=O)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one?
The InChIKey is RNMYKNPIPLMEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2S/c1-32-12-14-34(15-13-32)26(37)19-17-35(27-30-21-6-2-3-7-22(21)38-27)25-18(23(19)36)16-20(28)24(31-25)29-8-11-33-9-4-5-10-33/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,29,31).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one?
1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(4-methylpiperazine-1-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one has a molecular weight of 535.65 g/mol, XLogP of 3.03, 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-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one is sourced from PubChem (CID 11398534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).