[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone

C23H28N4O3S — CID 110220177

IUPAC[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1cccc(N2CCCC2)c1)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C23H28N4O3S/c28-23(18-6-5-7-19(16-18)26-12-3-4-13-26)27-14-10-17(11-15-27)22-24-20-8-1-2-9-21(20)31(29,30)25-22/h1-2,5-9,16-17,22,24-25H,3-4,10-15H2
InChIKeyGSYPSWYVANWTRU-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.87
Rot. Bonds3

About [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone

[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone (PubChem CID 110220177) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone
PubChem CID110220177
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1cccc(N2CCCC2)c1)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C23H28N4O3S/c28-23(18-6-5-7-19(16-18)26-12-3-4-13-26)27-14-10-17(11-15-27)22-24-20-8-1-2-9-21(20)31(29,30)25-22/h1-2,5-9,16-17,22,24-25H,3-4,10-15H2
InChIKeyGSYPSWYVANWTRU-UHFFFAOYSA-N
XLogP2.87
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone with MolForge

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Related Compounds

(5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220112
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220087
(4-ethylsulfonylpiperidin-1-yl)-(3-pyrrolidin-1-ylphenyl)methanone
CID 136553816
(3-piperazin-1-ylphenyl)-piperidin-1-ylmethanone
CID 28748938
[5-(diethylaminomethyl)furan-2-yl]-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220104
2-(2-methylcyclopropyl)-1-[4-(3-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 167812342
1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one
CID 95800226
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
morpholin-4-yl-(3-morpholin-4-ylphenyl)methanone
CID 22057964
[3-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110244861
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone (CID 110220177) is [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone is O=C(c1cccc(N2CCCC2)c1)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1.
What is the InChIKey of [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is GSYPSWYVANWTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c28-23(18-6-5-7-19(16-18)26-12-3-4-13-26)27-14-10-17(11-15-27)22-24-20-8-1-2-9-21(20)31(29,30)25-22/h1-2,5-9,16-17,22,24-25H,3-4,10-15H2.
What are the key properties of [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone?
[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 440.57 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 110220177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).