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

C22H23FN4O3S — CID 6625590

IUPAC(4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCN1C(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2ccc(F)cc2)=NS1(=O)=O
InChIInChI=1S/C22H23FN4O3S/c1-25-21(15-20(24-31(25,29)30)18-7-9-19(23)10-8-18)22(28)27-13-11-26(12-14-27)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3
InChIKeyIQYMQCTWASPOGX-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.03
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (PubChem CID 6625590) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
PubChem CID6625590
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name(4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCN1C(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2ccc(F)cc2)=NS1(=O)=O
InChIInChI=1S/C22H23FN4O3S/c1-25-21(15-20(24-31(25,29)30)18-7-9-19(23)10-8-18)22(28)27-13-11-26(12-14-27)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3
InChIKeyIQYMQCTWASPOGX-UHFFFAOYSA-N
XLogP2.03
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (CID 6625590) is (4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is CN1C(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2ccc(F)cc2)=NS1(=O)=O.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The InChIKey is IQYMQCTWASPOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-25-21(15-20(24-31(25,29)30)18-7-9-19(23)10-8-18)22(28)27-13-11-26(12-14-27)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone has a molecular weight of 442.52 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is sourced from PubChem (CID 6625590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).