(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one

C21H18F2N2OS — CID 95350608

IUPAC(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1F)N1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H18F2N2OS/c22-15-6-5-7-16(23)14(15)11-12-20(26)25-13-4-3-9-18(25)21-24-17-8-1-2-10-19(17)27-21/h1-2,5-8,10-12,18H,3-4,9,13H2/b12-11+/t18-/m0/s1
InChIKeyAIDHHJXLCJGFME-DXRVJIQQSA-N
MW384.45 g/mol
LogP5.34
Rot. Bonds3

About (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one

(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one (PubChem CID 95350608) has the molecular formula C21H18F2N2OS and a molecular weight of 384.45 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
PubChem CID95350608
Molecular FormulaC21H18F2N2OS
Molecular Weight384.45 g/mol
Exact Mass384.11
IUPAC Name(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1F)N1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H18F2N2OS/c22-15-6-5-7-16(23)14(15)11-12-20(26)25-13-4-3-9-18(25)21-24-17-8-1-2-10-19(17)27-21/h1-2,5-8,10-12,18H,3-4,9,13H2/b12-11+/t18-/m0/s1
InChIKeyAIDHHJXLCJGFME-DXRVJIQQSA-N
XLogP5.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.34
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-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 2453598
(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 42937202
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 9467059
(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
CID 51233474
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 6224014
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4881613
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 31790982
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 17493957
4-[(E)-3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9321886
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one (CID 95350608) is (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1F)N1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one?
The InChIKey is AIDHHJXLCJGFME-DXRVJIQQSA-N. The full InChI is InChI=1S/C21H18F2N2OS/c22-15-6-5-7-16(23)14(15)11-12-20(26)25-13-4-3-9-18(25)21-24-17-8-1-2-10-19(17)27-21/h1-2,5-8,10-12,18H,3-4,9,13H2/b12-11+/t18-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one?
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one has a molecular weight of 384.45 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 95350608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).