[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone

C22H23N3O3S — CID 4870859

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCCO2)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H23N3O3S/c26-22(16-7-8-18-19(15-16)28-14-4-3-13-27-18)25-11-9-24(10-12-25)21-17-5-1-2-6-20(17)29-23-21/h1-2,5-8,15H,3-4,9-14H2
InChIKeyHCHYFFMRSSVIDU-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.81
Rot. Bonds2

About [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone (PubChem CID 4870859) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone
PubChem CID4870859
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCCO2)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H23N3O3S/c26-22(16-7-8-18-19(15-16)28-14-4-3-13-27-18)25-11-9-24(10-12-25)21-17-5-1-2-6-20(17)29-23-21/h1-2,5-8,15H,3-4,9-14H2
InChIKeyHCHYFFMRSSVIDU-UHFFFAOYSA-N
XLogP3.81
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647571
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 16764503
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58098004
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-4-yl)methanone
CID 157019312
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-5-yl)methanone
CID 162638112
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-4-morpholin-4-ylphenyl]-oxoazanium
CID 143239067
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone (CID 4870859) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone is O=C(c1ccc2c(c1)OCCCCO2)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone?
The InChIKey is HCHYFFMRSSVIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-22(16-7-8-18-19(15-16)28-14-4-3-13-27-18)25-11-9-24(10-12-25)21-17-5-1-2-6-20(17)29-23-21/h1-2,5-8,15H,3-4,9-14H2.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone has a molecular weight of 409.51 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone is sourced from PubChem (CID 4870859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).