1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one

C20H28N4O4S — CID 95800209

IUPAC1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1CCC([C@H]2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C20H28N4O4S/c25-18-7-3-11-23(18)12-4-8-19(26)24-13-9-15(10-14-24)20-21-16-5-1-2-6-17(16)29(27,28)22-20/h1-2,5-6,15,20-22H,3-4,7-14H2/t20-/m0/s1
InChIKeyBMUQZYIBHDZFAL-FQEVSTJZSA-N
MW420.54 g/mol
LogP1.36
Rot. Bonds5

About 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one

1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one (PubChem CID 95800209) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
PubChem CID95800209
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1CCC([C@H]2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C20H28N4O4S/c25-18-7-3-11-23(18)12-4-8-19(26)24-13-9-15(10-14-24)20-21-16-5-1-2-6-17(16)29(27,28)22-20/h1-2,5-6,15,20-22H,3-4,7-14H2/t20-/m0/s1
InChIKeyBMUQZYIBHDZFAL-FQEVSTJZSA-N
XLogP1.36
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one
CID 92589580
1-[4-oxo-4-(3-phenylpiperazin-1-yl)butyl]pyrrolidin-2-one
CID 74251567
1-[4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrolidin-2-one
CID 124756894
1-[4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]pyrrolidin-2-one
CID 91838729
1'-[4-(2-oxopyrrolidin-1-yl)butanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235907
1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
CID 70735584
1-[4-[4-(oxan-4-yl)piperazin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 131949700
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one
CID 72867451
(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
[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one (CID 95800209) is 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one is O=C1CCCN1CCCC(=O)N1CCC([C@H]2Nc3ccccc3S(=O)(=O)N2)CC1.
What is the InChIKey of 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The InChIKey is BMUQZYIBHDZFAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O4S/c25-18-7-3-11-23(18)12-4-8-19(26)24-13-9-15(10-14-24)20-21-16-5-1-2-6-17(16)29(27,28)22-20/h1-2,5-6,15,20-22H,3-4,7-14H2/t20-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one has a molecular weight of 420.54 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one is sourced from PubChem (CID 95800209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).