(4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

C17H21FN4O3S — CID 22515224

IUPAC(4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCCN1CCN(C(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)CC1
InChIInChI=1S/C17H21FN4O3S/c1-3-21-8-10-22(11-9-21)17(23)16-12-15(19-26(24,25)20(16)2)13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBYUGHGVWIYHPIF-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.85
Rot. Bonds3

About (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

(4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (PubChem CID 22515224) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
PubChem CID22515224
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name(4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCCN1CCN(C(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)CC1
InChIInChI=1S/C17H21FN4O3S/c1-3-21-8-10-22(11-9-21)17(23)16-12-15(19-26(24,25)20(16)2)13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBYUGHGVWIYHPIF-UHFFFAOYSA-N
XLogP0.85
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (CID 22515224) is (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is CCN1CCN(C(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The InChIKey is BYUGHGVWIYHPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-3-21-8-10-22(11-9-21)17(23)16-12-15(19-26(24,25)20(16)2)13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
(4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone has a molecular weight of 380.45 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is sourced from PubChem (CID 22515224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).