(4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone

C24H30N4O3S — CID 92876182

IUPAC(4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C24H30N4O3S/c29-24(28-16-14-27(15-17-28)20-6-2-1-3-7-20)19-12-10-18(11-13-19)23-25-21-8-4-5-9-22(21)32(30,31)26-23/h4-5,8-13,20,23,25-26H,1-3,6-7,14-17H2/t23-/m1/s1
InChIKeyBQICAWSNBZPQRJ-HSZRJFAPSA-N
MW454.60 g/mol
LogP3.18
Rot. Bonds3

About (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone

(4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone (PubChem CID 92876182) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
PubChem CID92876182
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name(4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C24H30N4O3S/c29-24(28-16-14-27(15-17-28)20-6-2-1-3-7-20)19-12-10-18(11-13-19)23-25-21-8-4-5-9-22(21)32(30,31)26-23/h4-5,8-13,20,23,25-26H,1-3,6-7,14-17H2/t23-/m1/s1
InChIKeyBQICAWSNBZPQRJ-HSZRJFAPSA-N
XLogP3.18
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone with MolForge

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Related Compounds

[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 46355301
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
CID 92876180
azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
CID 92876245
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid
CID 2880178
piperidin-1-yl-[4-(1,2,3,4-tetrahydroquinolin-2-yl)phenyl]methanone
CID 164550223
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea
CID 86958381
N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 86958179

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone (CID 92876182) is (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone is O=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
The InChIKey is BQICAWSNBZPQRJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H30N4O3S/c29-24(28-16-14-27(15-17-28)20-6-2-1-3-7-20)19-12-10-18(11-13-19)23-25-21-8-4-5-9-22(21)32(30,31)26-23/h4-5,8-13,20,23,25-26H,1-3,6-7,14-17H2/t23-/m1/s1.
What are the key properties of (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
(4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone has a molecular weight of 454.60 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone is sourced from PubChem (CID 92876182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).