3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C25H29FN8O2S — CID 25101932

IUPAC3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCN1CCN(NC(=O)c2c(=O)c3cc(F)c(NN4CCN(C)CC4)nc3n3c2sc2ccccc23)CC1
InChIInChI=1S/C25H29FN8O2S/c1-30-7-11-32(12-8-30)28-22-17(26)15-16-21(35)20(24(36)29-33-13-9-31(2)10-14-33)25-34(23(16)27-22)18-5-3-4-6-19(18)37-25/h3-6,15H,7-14H2,1-2H3,(H,27,28)(H,29,36)
InChIKeyFATSPSMPNWBJBY-UHFFFAOYSA-N
MW524.63 g/mol
LogP1.67
Rot. Bonds4

About 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 25101932) has the molecular formula C25H29FN8O2S and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID25101932
Molecular FormulaC25H29FN8O2S
Molecular Weight524.63 g/mol
Exact Mass524.21
IUPAC Name3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCN1CCN(NC(=O)c2c(=O)c3cc(F)c(NN4CCN(C)CC4)nc3n3c2sc2ccccc23)CC1
InChIInChI=1S/C25H29FN8O2S/c1-30-7-11-32(12-8-30)28-22-17(26)15-16-21(35)20(24(36)29-33-13-9-31(2)10-14-33)25-34(23(16)27-22)18-5-3-4-6-19(18)37-25/h3-6,15H,7-14H2,1-2H3,(H,27,28)(H,29,36)
InChIKeyFATSPSMPNWBJBY-UHFFFAOYSA-N
XLogP1.67
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 25101932) is 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is CN1CCN(NC(=O)c2c(=O)c3cc(F)c(NN4CCN(C)CC4)nc3n3c2sc2ccccc23)CC1.
What is the InChIKey of 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is FATSPSMPNWBJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2S/c1-30-7-11-32(12-8-30)28-22-17(26)15-16-21(35)20(24(36)29-33-13-9-31(2)10-14-33)25-34(23(16)27-22)18-5-3-4-6-19(18)37-25/h3-6,15H,7-14H2,1-2H3,(H,27,28)(H,29,36).
What are the key properties of 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 25101932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).