5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

C22H25FN6OS2 — CID 134480119

IUPAC5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCN1CCN(c2ccc(-c3cccc4c(F)c(C5CS(=O)N(C)C(N)=N5)sc34)cn2)CC1
InChIInChI=1S/C22H25FN6OS2/c1-27-8-10-29(11-9-27)18-7-6-14(12-25-18)15-4-3-5-16-19(23)21(31-20(15)16)17-13-32(30)28(2)22(24)26-17/h3-7,12,17H,8-11,13H2,1-2H3,(H2,24,26)
InChIKeyDRGDWPOCQSSNRN-UHFFFAOYSA-N
MW472.62 g/mol
LogP2.82
Rot. Bonds3

About 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (PubChem CID 134480119) has the molecular formula C22H25FN6OS2 and a molecular weight of 472.62 g/mol. Its IUPAC name is 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
PubChem CID134480119
Molecular FormulaC22H25FN6OS2
Molecular Weight472.62 g/mol
Exact Mass472.15
IUPAC Name5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCN1CCN(c2ccc(-c3cccc4c(F)c(C5CS(=O)N(C)C(N)=N5)sc34)cn2)CC1
InChIInChI=1S/C22H25FN6OS2/c1-27-8-10-29(11-9-27)18-7-6-14(12-25-18)15-4-3-5-16-19(23)21(31-20(15)16)17-13-32(30)28(2)22(24)26-17/h3-7,12,17H,8-11,13H2,1-2H3,(H2,24,26)
InChIKeyDRGDWPOCQSSNRN-UHFFFAOYSA-N
XLogP2.82
TPSA78.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (CID 134480119) is 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is CN1CCN(c2ccc(-c3cccc4c(F)c(C5CS(=O)N(C)C(N)=N5)sc34)cn2)CC1.
What is the InChIKey of 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The InChIKey is DRGDWPOCQSSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6OS2/c1-27-8-10-29(11-9-27)18-7-6-14(12-25-18)15-4-3-5-16-19(23)21(31-20(15)16)17-13-32(30)28(2)22(24)26-17/h3-7,12,17H,8-11,13H2,1-2H3,(H2,24,26).
What are the key properties of 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine has a molecular weight of 472.62 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 134480119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).