(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

C19H18N4OS — CID 7478667

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18N4OS/c24-19(9-8-18-21-15-5-1-2-6-16(15)25-18)23-13-11-22(12-14-23)17-7-3-4-10-20-17/h1-10H,11-14H2/b9-8+
InChIKeyIRNFHASZDBPHGW-CMDGGOBGSA-N
MW350.45 g/mol
LogP3.05
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 7478667) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID7478667
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2s1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18N4OS/c24-19(9-8-18-21-15-5-1-2-6-16(15)25-18)23-13-11-22(12-14-23)17-7-3-4-10-20-17/h1-10H,11-14H2/b9-8+
InChIKeyIRNFHASZDBPHGW-CMDGGOBGSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.05
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)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
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CID 131916772
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 9154199
(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)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17473489
(E)-3-(2,4-dichlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7974847
4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
CID 68640623
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 7478667) is (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2s1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is IRNFHASZDBPHGW-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18N4OS/c24-19(9-8-18-21-15-5-1-2-6-16(15)25-18)23-13-11-22(12-14-23)17-7-3-4-10-20-17/h1-10H,11-14H2/b9-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 350.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7478667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).