[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C21H21N3O3S — CID 7539271

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cccc2sc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc12
InChIInChI=1S/C21H21N3O3S/c1-14-5-4-8-18-19(14)22-21(28-18)24-11-9-23(10-12-24)20(25)17-13-26-15-6-2-3-7-16(15)27-17/h2-8,17H,9-13H2,1H3/t17-/m0/s1
InChIKeyIYKWXEDJKSFAHQ-KRWDZBQOSA-N
MW395.48 g/mol
LogP3.09
Rot. Bonds2

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7539271) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID7539271
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cccc2sc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc12
InChIInChI=1S/C21H21N3O3S/c1-14-5-4-8-18-19(14)22-21(28-18)24-11-9-23(10-12-24)20(25)17-13-26-15-6-2-3-7-16(15)27-17/h2-8,17H,9-13H2,1H3/t17-/m0/s1
InChIKeyIYKWXEDJKSFAHQ-KRWDZBQOSA-N
XLogP3.09
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56807662
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 24503652
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 118786714
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 125175537
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 95113390
[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 97489585
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115816

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7539271) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1cccc2sc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc12.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is IYKWXEDJKSFAHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-5-4-8-18-19(14)22-21(28-18)24-11-9-23(10-12-24)20(25)17-13-26-15-6-2-3-7-16(15)27-17/h2-8,17H,9-13H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 395.48 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7539271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).