(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C23H27FN4O3S — CID 22587531

IUPAC(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIInChI=1S/C23H27FN4O3S/c1-3-4-11-28-17(2)25-32(30,31)22-16-18(9-10-21(22)28)23(29)27-14-12-26(13-15-27)20-8-6-5-7-19(20)24/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyUOLQDHKRLPMIBP-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.52
Rot. Bonds5

About (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 22587531) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID22587531
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIInChI=1S/C23H27FN4O3S/c1-3-4-11-28-17(2)25-32(30,31)22-16-18(9-10-21(22)28)23(29)27-14-12-26(13-15-27)20-8-6-5-7-19(20)24/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyUOLQDHKRLPMIBP-UHFFFAOYSA-N
XLogP3.52
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone
CID 22587530
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 22587532
(4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone
CID 22587529
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770768
5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-pentylpyridine-3-carboxamide
CID 109106697
N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801761
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387959
(5-ethylthiophen-3-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217714
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 22587531) is (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21.
What is the InChIKey of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is UOLQDHKRLPMIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-3-4-11-28-17(2)25-32(30,31)22-16-18(9-10-21(22)28)23(29)27-14-12-26(13-15-27)20-8-6-5-7-19(20)24/h5-10,16H,3-4,11-15H2,1-2H3.
What are the key properties of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 458.56 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22587531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).