(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C21H21N3OS — CID 7292534

IUPAC(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H21N3OS/c1-16-7-9-18-19(15-16)26-21(22-18)24-13-11-23(12-14-24)20(25)10-8-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3/b10-8+
InChIKeyCILIYOBWYVHEJY-CSKARUKUSA-N
MW363.49 g/mol
LogP3.97
Rot. Bonds3

About (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 7292534) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID7292534
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H21N3OS/c1-16-7-9-18-19(15-16)26-21(22-18)24-13-11-23(12-14-24)20(25)10-8-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3/b10-8+
InChIKeyCILIYOBWYVHEJY-CSKARUKUSA-N
XLogP3.97
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.97
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

(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982131
(E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 18575579
(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
CID 108756307
cyclohexyl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18575569
1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 43982161
(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7540089
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903276
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 16953782
2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982136
(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611224
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982287
2,1,3-benzothiadiazol-5-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 121083114

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 7292534) is (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1ccc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)sc2c1.
What is the InChIKey of (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is CILIYOBWYVHEJY-CSKARUKUSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-16-7-9-18-19(15-16)26-21(22-18)24-13-11-23(12-14-24)20(25)10-8-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3/b10-8+.
What are the key properties of (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 363.49 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 7292534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).