1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C20H25FN4O4S — CID 22515231

IUPAC1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCN1C(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)=CC(c2ccc(F)cc2)=NS1(=O)=O
InChIInChI=1S/C20H25FN4O4S/c1-20(2,3)19(27)25-11-9-24(10-12-25)18(26)17-13-16(22-30(28,29)23(17)4)14-5-7-15(21)8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyBTLUTWFJWSPAKN-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.41
Rot. Bonds2

About 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 22515231) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID22515231
Molecular FormulaC20H25FN4O4S
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCN1C(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)=CC(c2ccc(F)cc2)=NS1(=O)=O
InChIInChI=1S/C20H25FN4O4S/c1-20(2,3)19(27)25-11-9-24(10-12-25)18(26)17-13-16(22-30(28,29)23(17)4)14-5-7-15(21)8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyBTLUTWFJWSPAKN-UHFFFAOYSA-N
XLogP1.41
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 22515231) is 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CN1C(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)=CC(c2ccc(F)cc2)=NS1(=O)=O.
What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BTLUTWFJWSPAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c1-20(2,3)19(27)25-11-9-24(10-12-25)18(26)17-13-16(22-30(28,29)23(17)4)14-5-7-15(21)8-6-14/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 436.51 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 22515231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).