7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C21H22N4O4S — CID 167824497

IUPAC7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccc(C(=O)N3CCC(N4CCc5ccccc54)CC3)cc2S(=O)(=O)N1
InChIInChI=1S/C21H22N4O4S/c26-20(15-5-6-17-19(13-15)30(28,29)23-21(27)22-17)24-10-8-16(9-11-24)25-12-7-14-3-1-2-4-18(14)25/h1-6,13,16H,7-12H2,(H2,22,23,27)
InChIKeyUKFABHUIZCVCQI-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.18
Rot. Bonds2

About 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 167824497) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID167824497
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccc(C(=O)N3CCC(N4CCc5ccccc54)CC3)cc2S(=O)(=O)N1
InChIInChI=1S/C21H22N4O4S/c26-20(15-5-6-17-19(13-15)30(28,29)23-21(27)22-17)24-10-8-16(9-11-24)25-12-7-14-3-1-2-4-18(14)25/h1-6,13,16H,7-12H2,(H2,22,23,27)
InChIKeyUKFABHUIZCVCQI-UHFFFAOYSA-N
XLogP2.18
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-(furan-3-yl)methanone
CID 53015005
3-[1-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 143674732
1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10642420
1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10621180
1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl-(4-methylphenyl)methanone
CID 154143792
4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]benzaldehyde
CID 19030828
1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 14969519
3-[2-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide
CID 157103593
2,3-dihydroindol-1-yl(1,2,3,4-tetrahydroquinolin-6-yl)methanone
CID 43325624
(3R)-3-(2,3-dihydroindol-1-yl)cyclopentan-1-one
CID 102451637
ethane;1-(1-ethylpiperidin-4-yl)-2,3-dihydroindole;vanadium
CID 161158486
3-(3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylic acid
CID 67493051

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 167824497) is 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2ccc(C(=O)N3CCC(N4CCc5ccccc54)CC3)cc2S(=O)(=O)N1.
What is the InChIKey of 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is UKFABHUIZCVCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-20(15-5-6-17-19(13-15)30(28,29)23-21(27)22-17)24-10-8-16(9-11-24)25-12-7-14-3-1-2-4-18(14)25/h1-6,13,16H,7-12H2,(H2,22,23,27).
What are the key properties of 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 426.50 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,3-dihydroindol-1-yl)piperidine-1-carbonyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 167824497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).