N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine

C23H23FN6O2S — CID 71487066

IUPACN-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
SMILESC=CCN1c2ccccc2-c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc2S1(=O)=O
InChIInChI=1S/C23H23FN6O2S/c1-2-11-30-19-6-4-3-5-17(19)22-21(33(30,31)32)15-26-23(28-22)27-16-7-8-20(18(24)14-16)29-12-9-25-10-13-29/h2-8,14-15,25H,1,9-13H2,(H,26,27,28)
InChIKeyIIOPWLAZPNHOJU-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.13
Rot. Bonds5

About N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine

N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine (PubChem CID 71487066) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
PubChem CID71487066
Molecular FormulaC23H23FN6O2S
Molecular Weight466.54 g/mol
Exact Mass466.16
IUPAC NameN-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
SMILESC=CCN1c2ccccc2-c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc2S1(=O)=O
InChIInChI=1S/C23H23FN6O2S/c1-2-11-30-19-6-4-3-5-17(19)22-21(33(30,31)32)15-26-23(28-22)27-16-7-8-20(18(24)14-16)29-12-9-25-10-13-29/h2-8,14-15,25H,1,9-13H2,(H,26,27,28)
InChIKeyIIOPWLAZPNHOJU-UHFFFAOYSA-N
XLogP3.13
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine?
The IUPAC name of N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine (CID 71487066) is N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine.
What is the SMILES notation for N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine?
The canonical SMILES for N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine is C=CCN1c2ccccc2-c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc2S1(=O)=O.
What is the InChIKey of N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine?
The InChIKey is IIOPWLAZPNHOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c1-2-11-30-19-6-4-3-5-17(19)22-21(33(30,31)32)15-26-23(28-22)27-16-7-8-20(18(24)14-16)29-12-9-25-10-13-29/h2-8,14-15,25H,1,9-13H2,(H,26,27,28).
What are the key properties of N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine?
N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine has a molecular weight of 466.54 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine is sourced from PubChem (CID 71487066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).