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

C22H19N3O2S — CID 51233474

IUPAC(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2o1)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C22H19N3O2S/c26-21(13-12-20-23-15-7-1-3-10-18(15)27-20)25-14-6-5-9-17(25)22-24-16-8-2-4-11-19(16)28-22/h1-4,7-8,10-13,17H,5-6,9,14H2/b13-12+
InChIKeyZVOLKQROHPTYKQ-OUKQBFOZSA-N
MW389.48 g/mol
LogP5.20
Rot. Bonds3

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

(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one (PubChem CID 51233474) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
PubChem CID51233474
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2o1)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C22H19N3O2S/c26-21(13-12-20-23-15-7-1-3-10-18(15)27-20)25-14-6-5-9-17(25)22-24-16-8-2-4-11-19(16)28-22/h1-4,7-8,10-13,17H,5-6,9,14H2/b13-12+
InChIKeyZVOLKQROHPTYKQ-OUKQBFOZSA-N
XLogP5.20
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.20
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

(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-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 95350608
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 9467059
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4881613
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 6224014
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 17493957
(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-(3-methoxyphenyl)prop-2-en-1-one
CID 31790982
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
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-benzofuran-2-yl-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 2563679

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one (CID 51233474) is (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2o1)N1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one?
The InChIKey is ZVOLKQROHPTYKQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-21(13-12-20-23-15-7-1-3-10-18(15)27-20)25-14-6-5-9-17(25)22-24-16-8-2-4-11-19(16)28-22/h1-4,7-8,10-13,17H,5-6,9,14H2/b13-12+.
What are the key properties of (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one?
(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one has a molecular weight of 389.48 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 51233474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).