(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

C23H24N2O3S — CID 9235400

IUPAC(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c(OC)c1
InChIInChI=1S/C23H24N2O3S/c1-27-18-11-9-16(20(14-18)28-2)10-12-22(26)25-13-5-6-17(15-25)23-24-19-7-3-4-8-21(19)29-23/h3-4,7-12,14,17H,5-6,13,15H2,1-2H3/b12-10+/t17-/m0/s1
InChIKeyMWDUPESZUVXTIS-JICACKBISA-N
MW408.52 g/mol
LogP4.73
Rot. Bonds5

About (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 9235400) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID9235400
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c(OC)c1
InChIInChI=1S/C23H24N2O3S/c1-27-18-11-9-16(20(14-18)28-2)10-12-22(26)25-13-5-6-17(15-25)23-24-19-7-3-4-8-21(19)29-23/h3-4,7-12,14,17H,5-6,13,15H2,1-2H3/b12-10+/t17-/m0/s1
InChIKeyMWDUPESZUVXTIS-JICACKBISA-N
XLogP4.73
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9152667
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 25345573
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 40987840
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17494075
[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 16576190
3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 42907203
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9234332
methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate
CID 29133366

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one (CID 9235400) is (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c(OC)c1.
What is the InChIKey of (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MWDUPESZUVXTIS-JICACKBISA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-27-18-11-9-16(20(14-18)28-2)10-12-22(26)25-13-5-6-17(15-25)23-24-19-7-3-4-8-21(19)29-23/h3-4,7-12,14,17H,5-6,13,15H2,1-2H3/b12-10+/t17-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 408.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 9235400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).