[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone

C24H24N4O3S — CID 166179967

IUPAC[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc2n1
InChIInChI=1S/C24H24N4O3S/c1-16(2)21-15-19(17-7-3-5-9-20(17)25-21)24(29)28-13-11-27(12-14-28)23-18-8-4-6-10-22(18)32(30,31)26-23/h3-10,15-16H,11-14H2,1-2H3
InChIKeyXSIZEXYRYWEIQW-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.27
Rot. Bonds2

About [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone

[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone (PubChem CID 166179967) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
PubChem CID166179967
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc2n1
InChIInChI=1S/C24H24N4O3S/c1-16(2)21-15-19(17-7-3-5-9-20(17)25-21)24(29)28-13-11-27(12-14-28)23-18-8-4-6-10-22(18)32(30,31)26-23/h3-10,15-16H,11-14H2,1-2H3
InChIKeyXSIZEXYRYWEIQW-UHFFFAOYSA-N
XLogP3.27
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone with MolForge

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Related Compounds

(2-propan-2-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737251
1-(2-propan-2-ylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 154737644
[4-(3-methylphenyl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26692426
1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355193
[4-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 119520643
(2-propan-2-ylquinolin-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 51206249
(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952970
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119413204
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26766469
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119493389
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26995914
[4-(3-aminopropoxy)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 119664455

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone?
The IUPAC name of [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone (CID 166179967) is [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone.
What is the SMILES notation for [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone?
The canonical SMILES for [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone is CC(C)c1cc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc2n1.
What is the InChIKey of [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone?
The InChIKey is XSIZEXYRYWEIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16(2)21-15-19(17-7-3-5-9-20(17)25-21)24(29)28-13-11-27(12-14-28)23-18-8-4-6-10-22(18)32(30,31)26-23/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone?
[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone has a molecular weight of 448.55 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone is sourced from PubChem (CID 166179967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).