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

C20H22N4O4S — CID 17253818

IUPAC(4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCN1C(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2ccco2)=NS1(=O)=O
InChIInChI=1S/C20H22N4O4S/c1-22-18(14-17(21-29(22,26)27)19-8-5-13-28-19)20(25)24-11-9-23(10-12-24)15-16-6-3-2-4-7-16/h2-8,13-14H,9-12,15H2,1H3
InChIKeyODJDTELPMVOIFB-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.49
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (PubChem CID 17253818) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
PubChem CID17253818
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name(4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCN1C(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2ccco2)=NS1(=O)=O
InChIInChI=1S/C20H22N4O4S/c1-22-18(14-17(21-29(22,26)27)19-8-5-13-28-19)20(25)24-11-9-23(10-12-24)15-16-6-3-2-4-7-16/h2-8,13-14H,9-12,15H2,1H3
InChIKeyODJDTELPMVOIFB-UHFFFAOYSA-N
XLogP1.49
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (CID 17253818) is (4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is CN1C(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2ccco2)=NS1(=O)=O.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The InChIKey is ODJDTELPMVOIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-22-18(14-17(21-29(22,26)27)19-8-5-13-28-19)20(25)24-11-9-23(10-12-24)15-16-6-3-2-4-7-16/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone has a molecular weight of 414.49 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is sourced from PubChem (CID 17253818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).