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

C21H19ClN2OS — CID 9218753

IUPAC(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19ClN2OS/c22-17-6-2-1-5-15(17)9-10-20(25)24-13-11-16(12-14-24)21-23-18-7-3-4-8-19(18)26-21/h1-10,16H,11-14H2/b10-9+
InChIKeyDSBRXPFZRFURJC-MDZDMXLPSA-N
MW382.92 g/mol
LogP5.37
Rot. Bonds3

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

(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 9218753) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
PubChem CID9218753
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC Name(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19ClN2OS/c22-17-6-2-1-5-15(17)9-10-20(25)24-13-11-16(12-14-24)21-23-18-7-3-4-8-19(18)26-21/h1-10,16H,11-14H2/b10-9+
InChIKeyDSBRXPFZRFURJC-MDZDMXLPSA-N
XLogP5.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9152667
2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9488148
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide
CID 38964172
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 46547250
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 29203481
[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 8541970
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (CID 9218753) is (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is DSBRXPFZRFURJC-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c22-17-6-2-1-5-15(17)9-10-20(25)24-13-11-16(12-14-24)21-23-18-7-3-4-8-19(18)26-21/h1-10,16H,11-14H2/b10-9+.
What are the key properties of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 382.92 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 9218753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).