(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one

C23H24N2O2S — CID 9152667

IUPAC(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1/C=C/C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H24N2O2S/c1-16-7-9-20(27-2)18(15-16)8-10-22(26)25-13-11-17(12-14-25)23-24-19-5-3-4-6-21(19)28-23/h3-10,15,17H,11-14H2,1-2H3/b10-8+
InChIKeyOHVCUCNKJAXQOX-CSKARUKUSA-N
MW392.52 g/mol
LogP5.03
Rot. Bonds4

About (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one

(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 9152667) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
PubChem CID9152667
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1/C=C/C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H24N2O2S/c1-16-7-9-20(27-2)18(15-16)8-10-22(26)25-13-11-17(12-14-25)23-24-19-5-3-4-6-21(19)28-23/h3-10,15,17H,11-14H2,1-2H3/b10-8+
InChIKeyOHVCUCNKJAXQOX-CSKARUKUSA-N
XLogP5.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.03
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

(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 9235400
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 46547250
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753
2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9488148
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
CID 52652087
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9218701
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide
CID 38964172
2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 8800412
(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 51218594

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one (CID 9152667) is (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one is COc1ccc(C)cc1/C=C/C(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is OHVCUCNKJAXQOX-CSKARUKUSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-16-7-9-20(27-2)18(15-16)8-10-22(26)25-13-11-17(12-14-25)23-24-19-5-3-4-6-21(19)28-23/h3-10,15,17H,11-14H2,1-2H3/b10-8+.
What are the key properties of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 392.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 9152667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).