(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one

C18H19N3O2S — CID 9389766

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H19N3O2S/c22-17(8-7-16-19-14-3-1-2-4-15(14)24-16)20-9-11-21(12-10-20)18(23)13-5-6-13/h1-4,7-8,13H,5-6,9-12H2/b8-7+
InChIKeyLLMJTQYBXQHIFA-BQYQJAHWSA-N
MW341.44 g/mol
LogP2.39
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9389766) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID9389766
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H19N3O2S/c22-17(8-7-16-19-14-3-1-2-4-15(14)24-16)20-9-11-21(12-10-20)18(23)13-5-6-13/h1-4,7-8,13H,5-6,9-12H2/b8-7+
InChIKeyLLMJTQYBXQHIFA-BQYQJAHWSA-N
XLogP2.39
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 2453598
(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
CID 131916772
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 9154199
(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17473489
(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 131919696
(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
CID 131930540
3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
CID 123472255
(E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 36511505

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one (CID 9389766) is (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2s1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LLMJTQYBXQHIFA-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-17(8-7-16-19-14-3-1-2-4-15(14)24-16)20-9-11-21(12-10-20)18(23)13-5-6-13/h1-4,7-8,13H,5-6,9-12H2/b8-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 341.44 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9389766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).