[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone

C16H23FN4O3S — CID 16670711

IUPAC[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2C[C@@H](c3ccc(F)cc3)NS(=O)(=O)N2C)CC1
InChIInChI=1S/C16H23FN4O3S/c1-19-7-9-21(10-8-19)16(22)15-11-14(18-25(23,24)20(15)2)12-3-5-13(17)6-4-12/h3-6,14-15,18H,7-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyWEWMNWCFCWUDFS-LSDHHAIUSA-N
MW370.45 g/mol
LogP0.18
Rot. Bonds2

About [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone

[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 16670711) has the molecular formula C16H23FN4O3S and a molecular weight of 370.45 g/mol. Its IUPAC name is [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID16670711
Molecular FormulaC16H23FN4O3S
Molecular Weight370.45 g/mol
Exact Mass370.15
IUPAC Name[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2C[C@@H](c3ccc(F)cc3)NS(=O)(=O)N2C)CC1
InChIInChI=1S/C16H23FN4O3S/c1-19-7-9-21(10-8-19)16(22)15-11-14(18-25(23,24)20(15)2)12-3-5-13(17)6-4-12/h3-6,14-15,18H,7-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyWEWMNWCFCWUDFS-LSDHHAIUSA-N
XLogP0.18
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 16670711) is [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2C[C@@H](c3ccc(F)cc3)NS(=O)(=O)N2C)CC1.
What is the InChIKey of [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WEWMNWCFCWUDFS-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23FN4O3S/c1-19-7-9-21(10-8-19)16(22)15-11-14(18-25(23,24)20(15)2)12-3-5-13(17)6-4-12/h3-6,14-15,18H,7-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone?
[(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 370.45 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 16670711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).