2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one

C22H23N3O4S — CID 22514867

IUPAC2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
SMILESCC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1sc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4S/c1-15(25-22(27)17-4-2-3-5-20(17)30-25)21(26)24-10-8-23(9-11-24)13-16-6-7-18-19(12-16)29-14-28-18/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyPVDXDHPUXQLYRV-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.70
Rot. Bonds4

About 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one

2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one (PubChem CID 22514867) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
PubChem CID22514867
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
SMILESCC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1sc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4S/c1-15(25-22(27)17-4-2-3-5-20(17)30-25)21(26)24-10-8-23(9-11-24)13-16-6-7-18-19(12-16)29-14-28-18/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyPVDXDHPUXQLYRV-UHFFFAOYSA-N
XLogP2.70
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94020684
3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 29034203
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one
CID 24841470
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43885330
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
CID 125054870
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one (CID 22514867) is 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one is CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1sc2ccccc2c1=O.
What is the InChIKey of 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one?
The InChIKey is PVDXDHPUXQLYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15(25-22(27)17-4-2-3-5-20(17)30-25)21(26)24-10-8-23(9-11-24)13-16-6-7-18-19(12-16)29-14-28-18/h2-7,12,15H,8-11,13-14H2,1H3.
What are the key properties of 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one?
2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one has a molecular weight of 425.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 22514867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).