(4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone

C24H30N4O3S — CID 22587529

IUPAC(4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C24H30N4O3S/c1-3-4-12-28-19(2)25-32(30,31)23-17-21(10-11-22(23)28)24(29)27-15-13-26(14-16-27)18-20-8-6-5-7-9-20/h5-11,17H,3-4,12-16,18H2,1-2H3
InChIKeyVQHCEHICVZLBHT-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.37
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone

(4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone (PubChem CID 22587529) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone
PubChem CID22587529
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name(4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C24H30N4O3S/c1-3-4-12-28-19(2)25-32(30,31)23-17-21(10-11-22(23)28)24(29)27-15-13-26(14-16-27)18-20-8-6-5-7-9-20/h5-11,17H,3-4,12-16,18H2,1-2H3
InChIKeyVQHCEHICVZLBHT-UHFFFAOYSA-N
XLogP3.37
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.37
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)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone (CID 22587529) is (4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone is CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone?
The InChIKey is VQHCEHICVZLBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-3-4-12-28-19(2)25-32(30,31)23-17-21(10-11-22(23)28)24(29)27-15-13-26(14-16-27)18-20-8-6-5-7-9-20/h5-11,17H,3-4,12-16,18H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone?
(4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone has a molecular weight of 454.60 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone is sourced from PubChem (CID 22587529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).