3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one

C22H20N2O2S — CID 123472255

IUPAC3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2s1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H20N2O2S/c25-21(10-9-20-23-18-7-3-4-8-19(18)27-20)24-13-11-22(12-14-24)17-6-2-1-5-16(17)15-26-22/h1-10H,11-15H2
InChIKeyCPAPDWSQWQPYOR-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.36
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one

3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one (PubChem CID 123472255) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
PubChem CID123472255
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2s1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H20N2O2S/c25-21(10-9-20-23-18-7-3-4-8-19(18)27-20)24-13-11-22(12-14-24)17-6-2-1-5-16(17)15-26-22/h1-10H,11-15H2
InChIKeyCPAPDWSQWQPYOR-UHFFFAOYSA-N
XLogP4.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one 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

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
CID 90350161
9-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 131937065
N-[4-[(E)-3-oxo-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-1-enyl]phenyl]acetamide
CID 90350183
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
1-benzothiophen-2-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 25210797
(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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17473489
(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-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 131919696
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one (CID 123472255) is 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one is O=C(C=Cc1nc2ccccc2s1)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one?
The InChIKey is CPAPDWSQWQPYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c25-21(10-9-20-23-18-7-3-4-8-19(18)27-20)24-13-11-22(12-14-24)17-6-2-1-5-16(17)15-26-22/h1-10H,11-15H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one?
3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one has a molecular weight of 376.48 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one is sourced from PubChem (CID 123472255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).