(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

C23H23N3O3S — CID 43982794

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc2sc(N3CCN(C(=O)/C=C\c4ccc5c(c4)OCO5)CC3)nc2c1C
InChIInChI=1S/C23H23N3O3S/c1-15-3-7-20-22(16(15)2)24-23(30-20)26-11-9-25(10-12-26)21(27)8-5-17-4-6-18-19(13-17)29-14-28-18/h3-8,13H,9-12,14H2,1-2H3/b8-5-
InChIKeyZHOQCNMJYCOLPJ-YVMONPNESA-N
MW421.52 g/mol
LogP4.00
Rot. Bonds3

About (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 43982794) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID43982794
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc2sc(N3CCN(C(=O)/C=C\c4ccc5c(c4)OCO5)CC3)nc2c1C
InChIInChI=1S/C23H23N3O3S/c1-15-3-7-20-22(16(15)2)24-23(30-20)26-11-9-25(10-12-26)21(27)8-5-17-4-6-18-19(13-17)29-14-28-18/h3-8,13H,9-12,14H2,1-2H3/b8-5-
InChIKeyZHOQCNMJYCOLPJ-YVMONPNESA-N
XLogP4.00
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982131
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982287
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 43997147
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346346
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2362040
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26204228
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982820

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 43982794) is (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc2sc(N3CCN(C(=O)/C=C\c4ccc5c(c4)OCO5)CC3)nc2c1C.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZHOQCNMJYCOLPJ-YVMONPNESA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-3-7-20-22(16(15)2)24-23(30-20)26-11-9-25(10-12-26)21(27)8-5-17-4-6-18-19(13-17)29-14-28-18/h3-8,13H,9-12,14H2,1-2H3/b8-5-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 421.52 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 43982794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).